3D structure for (3R)-4,4-DIFLUORO-3-[(4-METHOXYPHENYL)SULFONYL]BUTANOIC ACID (DB07285)

16129580
  -OEChem-10051720593D

31 31  0     1  0  0  0  0  0999 V2000
   -0.7505   -1.4303    0.3707 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5964   -0.6968    1.0285 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4192   -1.7541   -0.8653 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9154   -2.6360   -0.4144 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0160   -1.4297    1.7947 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3639    3.3660    0.5952 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7615    0.4829   -0.4848 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5484    2.4237   -1.4611 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7537   -0.1524   -0.3543 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4536    1.1868    0.3283 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8990   -0.8576    0.1144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2211   -0.5536   -0.2655 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4987   -0.0623    1.0776 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5683   -1.2124   -1.0459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1849    2.3554   -0.2952 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8024    0.3905    0.8752 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8720   -0.7597   -1.2483 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4891    0.0418   -0.2878 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3320    1.2977    0.5380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4720   -0.1123   -1.4136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7228    1.1358    1.3899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3988    1.4573    0.2557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8866    0.1726   -0.7388 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9823    0.2186    1.9906 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1029   -1.8286   -1.8091 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2215    1.0089    1.6617 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4014   -1.0331   -2.1569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8221    4.1329    0.1900 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3458    1.5578    0.2163 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4267    0.7509    1.4822 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7832    2.2382    0.6562 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  1  5  2  0  0  0  0
  1  9  1  0  0  0  0
  1 11  1  0  0  0  0
  2 12  1  0  0  0  0
  3 12  1  0  0  0  0
  6 15  1  0  0  0  0
  6 28  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 15  2  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
  9 20  1  0  0  0  0
 10 15  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
 12 23  1  0  0  0  0
 13 16  1  0  0  0  0
 13 24  1  0  0  0  0
 14 17  2  0  0  0  0
 14 25  1  0  0  0  0
 16 18  2  0  0  0  0
 16 26  1  0  0  0  0
 17 18  1  0  0  0  0
 17 27  1  0  0  0  0
 19 29  1  0  0  0  0
 19 30  1  0  0  0  0
 19 31  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07285

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/OBQLOVWIRUXBAW-SECBINFHSA-N/SDF?record_type=3d

> <SMILES>
[H][C@@](CC(O)=O)(C(F)F)S(=O)(=O)C1=CC=C(OC)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C11H12F2O5S/c1-18-7-2-4-8(5-3-7)19(16,17)9(11(12)13)6-10(14)15/h2-5,9,11H,6H2,1H3,(H,14,15)/t9-/m1/s1

> <INCHI_KEY>
OBQLOVWIRUXBAW-SECBINFHSA-N

> <FORMULA>
C11H12F2O5S

> <MOLECULAR_WEIGHT>
294.272

> <EXACT_MASS>
294.037350594

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9997145460194554

> <JCHEM_AVERAGE_POLARIZABILITY>
24.9927039158588

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3R)-4,4-difluoro-3-(4-methoxybenzenesulfonyl)butanoic acid

> <ALOGPS_LOGP>
1.60

> <JCHEM_LOGP>
1.2013603870000005

> <ALOGPS_LOGS>
-2.30

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.971731009165852

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.45582248357049

> <JCHEM_PKA_STRONGEST_BASIC>
-4.849477161549661

> <JCHEM_POLAR_SURFACE_AREA>
80.67

> <JCHEM_REFRACTIVITY>
61.16660000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.47e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$

Similar Structures

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Nicholas Rego and David Koes
3Dmol.js: molecular visualization with WebGL
Bioinformatics (2015) 31 (8): 1322-1324 doi:10.1093/bioinformatics/btu829

3D structure for (3R)-4,4-DIFLUORO-3-[(4-METHOXYPHENYL)SULFONYL]BUTANOIC ACID (DB07285)

Structure for (3R)-4,4-DIFLUORO-3-[(4-METHOXYPHENYL)SULFONYL]BUTANOIC ACID (DB07285)