4-chloro-2-cyclohexylsulfanyl-5-sulfamoylbenzoic acid

C13H16ClNO4S2 — CID 155551734

IUPAC4-chloro-2-cyclohexylsulfanyl-5-sulfamoylbenzoic acid
SMILESNS(=O)(=O)c1cc(C(=O)O)c(SC2CCCCC2)cc1Cl
InChIInChI=1S/C13H16ClNO4S2/c14-10-7-11(20-8-4-2-1-3-5-8)9(13(16)17)6-12(10)21(15,18)19/h6-8H,1-5H2,(H,16,17)(H2,15,18,19)
InChIKeyRKWDVSIOPVQNEF-UHFFFAOYSA-N
MW349.86 g/mol
LogP3.11
Rot. Bonds4

About 4-chloro-2-cyclohexylsulfanyl-5-sulfamoylbenzoic acid

4-chloro-2-cyclohexylsulfanyl-5-sulfamoylbenzoic acid (PubChem CID 155551734) has the molecular formula C13H16ClNO4S2 and a molecular weight of 349.86 g/mol. Its IUPAC name is 4-chloro-2-cyclohexylsulfanyl-5-sulfamoylbenzoic acid.

Molecular Properties

Compound Name4-chloro-2-cyclohexylsulfanyl-5-sulfamoylbenzoic acid
PubChem CID155551734
Molecular FormulaC13H16ClNO4S2
Molecular Weight349.86 g/mol
Exact Mass349.02
IUPAC Name4-chloro-2-cyclohexylsulfanyl-5-sulfamoylbenzoic acid
SMILESNS(=O)(=O)c1cc(C(=O)O)c(SC2CCCCC2)cc1Cl
InChIInChI=1S/C13H16ClNO4S2/c14-10-7-11(20-8-4-2-1-3-5-8)9(13(16)17)6-12(10)21(15,18)19/h6-8H,1-5H2,(H,16,17)(H2,15,18,19)
InChIKeyRKWDVSIOPVQNEF-UHFFFAOYSA-N
XLogP3.11
TPSA97.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.86
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-cyclohexylsulfanyl-5-sulfamoylbenzoic acid?
The IUPAC name of 4-chloro-2-cyclohexylsulfanyl-5-sulfamoylbenzoic acid (CID 155551734) is 4-chloro-2-cyclohexylsulfanyl-5-sulfamoylbenzoic acid.
What is the SMILES notation for 4-chloro-2-cyclohexylsulfanyl-5-sulfamoylbenzoic acid?
The canonical SMILES for 4-chloro-2-cyclohexylsulfanyl-5-sulfamoylbenzoic acid is NS(=O)(=O)c1cc(C(=O)O)c(SC2CCCCC2)cc1Cl.
What is the InChIKey of 4-chloro-2-cyclohexylsulfanyl-5-sulfamoylbenzoic acid?
The InChIKey is RKWDVSIOPVQNEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO4S2/c14-10-7-11(20-8-4-2-1-3-5-8)9(13(16)17)6-12(10)21(15,18)19/h6-8H,1-5H2,(H,16,17)(H2,15,18,19).
What are the key properties of 4-chloro-2-cyclohexylsulfanyl-5-sulfamoylbenzoic acid?
4-chloro-2-cyclohexylsulfanyl-5-sulfamoylbenzoic acid has a molecular weight of 349.86 g/mol, XLogP of 3.11, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-cyclohexylsulfanyl-5-sulfamoylbenzoic acid is sourced from PubChem (CID 155551734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).