Metabolite Chloramphenicol Sulfate

Name
Chloramphenicol Sulfate
Description
Not Available
Structure
Similar Structures
Synonyms
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 403.18
Monoisotopic: 401.9691419
Chemical Formula
C11H12Cl2N2O8S
InChI Key
KHDZJDMFHQNFSK-RKDXNWHRSA-N
InChI
InChI=1S/C11H12Cl2N2O8S/c12-10(13)11(17)14-8(5-23-24(20,21)22)9(16)6-1-3-7(4-2-6)15(18)19/h1-4,8-10,16H,5H2,(H,14,17)(H,20,21,22)/t8-,9-/m1/s1
IUPAC Name
[(2R,3R)-2-(2,2-dichloroacetamido)-3-hydroxy-3-(4-nitrophenyl)propoxy]sulfonic acid
SMILES
O[C@@H]([C@@H](COS(O)(=O)=O)NC(=O)C(Cl)Cl)C1=CC=C(C=C1)[N+]([O-])=O
Reactions
Spectra
Not Available
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-176.7926
predicted
DeepCCS 1.0 (2019)
[M+H]+179.1508
predicted
DeepCCS 1.0 (2019)
[M+Na]+185.24397
predicted
DeepCCS 1.0 (2019)
Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.343 mg/mLALOGPS
logP0.08ALOGPS
logP-1.2Chemaxon
logS-3.1ALOGPS
pKa (Strongest Acidic)-2.5Chemaxon
pKa (Strongest Basic)-3.4Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count7Chemaxon
Hydrogen Donor Count3Chemaxon
Polar Surface Area156.07 Å2Chemaxon
Rotatable Bond Count8Chemaxon
Refractivity82.19 m3·mol-1Chemaxon
Polarizability33.54 Å3Chemaxon
Number of Rings1Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon