4-chloro-2-(2-phenylethylsulfanyl)-5-sulfamoylbenzoic acid

C15H14ClNO4S2 — CID 155565307

IUPAC4-chloro-2-(2-phenylethylsulfanyl)-5-sulfamoylbenzoic acid
SMILESNS(=O)(=O)c1cc(C(=O)O)c(SCCc2ccccc2)cc1Cl
InChIInChI=1S/C15H14ClNO4S2/c16-12-9-13(22-7-6-10-4-2-1-3-5-10)11(15(18)19)8-14(12)23(17,20)21/h1-5,8-9H,6-7H2,(H,18,19)(H2,17,20,21)
InChIKeyXUXDCUQYQUMQNX-UHFFFAOYSA-N
MW371.87 g/mol
LogP3.02
Rot. Bonds6

About 4-chloro-2-(2-phenylethylsulfanyl)-5-sulfamoylbenzoic acid

4-chloro-2-(2-phenylethylsulfanyl)-5-sulfamoylbenzoic acid (PubChem CID 155565307) has the molecular formula C15H14ClNO4S2 and a molecular weight of 371.87 g/mol. Its IUPAC name is 4-chloro-2-(2-phenylethylsulfanyl)-5-sulfamoylbenzoic acid.

Molecular Properties

Compound Name4-chloro-2-(2-phenylethylsulfanyl)-5-sulfamoylbenzoic acid
PubChem CID155565307
Molecular FormulaC15H14ClNO4S2
Molecular Weight371.87 g/mol
Exact Mass371.01
IUPAC Name4-chloro-2-(2-phenylethylsulfanyl)-5-sulfamoylbenzoic acid
SMILESNS(=O)(=O)c1cc(C(=O)O)c(SCCc2ccccc2)cc1Cl
InChIInChI=1S/C15H14ClNO4S2/c16-12-9-13(22-7-6-10-4-2-1-3-5-10)11(15(18)19)8-14(12)23(17,20)21/h1-5,8-9H,6-7H2,(H,18,19)(H2,17,20,21)
InChIKeyXUXDCUQYQUMQNX-UHFFFAOYSA-N
XLogP3.02
TPSA97.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.87
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(2-phenylethylsulfanyl)-5-sulfamoylbenzoic acid?
The IUPAC name of 4-chloro-2-(2-phenylethylsulfanyl)-5-sulfamoylbenzoic acid (CID 155565307) is 4-chloro-2-(2-phenylethylsulfanyl)-5-sulfamoylbenzoic acid.
What is the SMILES notation for 4-chloro-2-(2-phenylethylsulfanyl)-5-sulfamoylbenzoic acid?
The canonical SMILES for 4-chloro-2-(2-phenylethylsulfanyl)-5-sulfamoylbenzoic acid is NS(=O)(=O)c1cc(C(=O)O)c(SCCc2ccccc2)cc1Cl.
What is the InChIKey of 4-chloro-2-(2-phenylethylsulfanyl)-5-sulfamoylbenzoic acid?
The InChIKey is XUXDCUQYQUMQNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClNO4S2/c16-12-9-13(22-7-6-10-4-2-1-3-5-10)11(15(18)19)8-14(12)23(17,20)21/h1-5,8-9H,6-7H2,(H,18,19)(H2,17,20,21).
What are the key properties of 4-chloro-2-(2-phenylethylsulfanyl)-5-sulfamoylbenzoic acid?
4-chloro-2-(2-phenylethylsulfanyl)-5-sulfamoylbenzoic acid has a molecular weight of 371.87 g/mol, XLogP of 3.02, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(2-phenylethylsulfanyl)-5-sulfamoylbenzoic acid is sourced from PubChem (CID 155565307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).