3-(benzylsulfamoyl)-4-chlorobenzoic acid

C14H12ClNO4S — CID 683830

IUPAC3-(benzylsulfamoyl)-4-chlorobenzoic acid
SMILESO=C(O)c1ccc(Cl)c(S(=O)(=O)NCc2ccccc2)c1
InChIInChI=1S/C14H12ClNO4S/c15-12-7-6-11(14(17)18)8-13(12)21(19,20)16-9-10-4-2-1-3-5-10/h1-8,16H,9H2,(H,17,18)
InChIKeyOYZODPKPLWSLQU-UHFFFAOYSA-N
MW325.77 g/mol
LogP2.52
Rot. Bonds5

About 3-(benzylsulfamoyl)-4-chlorobenzoic acid

3-(benzylsulfamoyl)-4-chlorobenzoic acid (PubChem CID 683830) has the molecular formula C14H12ClNO4S and a molecular weight of 325.77 g/mol. Its IUPAC name is 3-(benzylsulfamoyl)-4-chlorobenzoic acid.

Molecular Properties

Compound Name3-(benzylsulfamoyl)-4-chlorobenzoic acid
PubChem CID683830
Molecular FormulaC14H12ClNO4S
Molecular Weight325.77 g/mol
Exact Mass325.02
IUPAC Name3-(benzylsulfamoyl)-4-chlorobenzoic acid
SMILESO=C(O)c1ccc(Cl)c(S(=O)(=O)NCc2ccccc2)c1
InChIInChI=1S/C14H12ClNO4S/c15-12-7-6-11(14(17)18)8-13(12)21(19,20)16-9-10-4-2-1-3-5-10/h1-8,16H,9H2,(H,17,18)
InChIKeyOYZODPKPLWSLQU-UHFFFAOYSA-N
XLogP2.52
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.77
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(benzylsulfamoyl)-4-chlorobenzoic acid?
The IUPAC name of 3-(benzylsulfamoyl)-4-chlorobenzoic acid (CID 683830) is 3-(benzylsulfamoyl)-4-chlorobenzoic acid.
What is the SMILES notation for 3-(benzylsulfamoyl)-4-chlorobenzoic acid?
The canonical SMILES for 3-(benzylsulfamoyl)-4-chlorobenzoic acid is O=C(O)c1ccc(Cl)c(S(=O)(=O)NCc2ccccc2)c1.
What is the InChIKey of 3-(benzylsulfamoyl)-4-chlorobenzoic acid?
The InChIKey is OYZODPKPLWSLQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClNO4S/c15-12-7-6-11(14(17)18)8-13(12)21(19,20)16-9-10-4-2-1-3-5-10/h1-8,16H,9H2,(H,17,18).
What are the key properties of 3-(benzylsulfamoyl)-4-chlorobenzoic acid?
3-(benzylsulfamoyl)-4-chlorobenzoic acid has a molecular weight of 325.77 g/mol, XLogP of 2.52, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzylsulfamoyl)-4-chlorobenzoic acid is sourced from PubChem (CID 683830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).