3-[(4-chlorophenyl)sulfonylmethyl]-4-nitrobenzoic acid

C14H10ClNO6S — CID 1476508

IUPAC3-[(4-chlorophenyl)sulfonylmethyl]-4-nitrobenzoic acid
SMILESO=C(O)c1ccc([N+](=O)[O-])c(CS(=O)(=O)c2ccc(Cl)cc2)c1
InChIInChI=1S/C14H10ClNO6S/c15-11-2-4-12(5-3-11)23(21,22)8-10-7-9(14(17)18)1-6-13(10)16(19)20/h1-7H,8H2,(H,17,18)
InChIKeyYSMSWDDIASQMJQ-UHFFFAOYSA-N
MW355.76 g/mol
LogP2.92
Rot. Bonds5

About 3-[(4-chlorophenyl)sulfonylmethyl]-4-nitrobenzoic acid

3-[(4-chlorophenyl)sulfonylmethyl]-4-nitrobenzoic acid (PubChem CID 1476508) has the molecular formula C14H10ClNO6S and a molecular weight of 355.76 g/mol. Its IUPAC name is 3-[(4-chlorophenyl)sulfonylmethyl]-4-nitrobenzoic acid.

Molecular Properties

Compound Name3-[(4-chlorophenyl)sulfonylmethyl]-4-nitrobenzoic acid
PubChem CID1476508
Molecular FormulaC14H10ClNO6S
Molecular Weight355.76 g/mol
Exact Mass354.99
IUPAC Name3-[(4-chlorophenyl)sulfonylmethyl]-4-nitrobenzoic acid
SMILESO=C(O)c1ccc([N+](=O)[O-])c(CS(=O)(=O)c2ccc(Cl)cc2)c1
InChIInChI=1S/C14H10ClNO6S/c15-11-2-4-12(5-3-11)23(21,22)8-10-7-9(14(17)18)1-6-13(10)16(19)20/h1-7H,8H2,(H,17,18)
InChIKeyYSMSWDDIASQMJQ-UHFFFAOYSA-N
XLogP2.92
TPSA114.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.76
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3-[(4-chlorophenyl)sulfonylmethyl]-4-nitrobenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[(4-chlorophenyl)sulfonylmethyl]-4-nitrobenzoic acid?
The IUPAC name of 3-[(4-chlorophenyl)sulfonylmethyl]-4-nitrobenzoic acid (CID 1476508) is 3-[(4-chlorophenyl)sulfonylmethyl]-4-nitrobenzoic acid.
What is the SMILES notation for 3-[(4-chlorophenyl)sulfonylmethyl]-4-nitrobenzoic acid?
The canonical SMILES for 3-[(4-chlorophenyl)sulfonylmethyl]-4-nitrobenzoic acid is O=C(O)c1ccc([N+](=O)[O-])c(CS(=O)(=O)c2ccc(Cl)cc2)c1.
What is the InChIKey of 3-[(4-chlorophenyl)sulfonylmethyl]-4-nitrobenzoic acid?
The InChIKey is YSMSWDDIASQMJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClNO6S/c15-11-2-4-12(5-3-11)23(21,22)8-10-7-9(14(17)18)1-6-13(10)16(19)20/h1-7H,8H2,(H,17,18).
What are the key properties of 3-[(4-chlorophenyl)sulfonylmethyl]-4-nitrobenzoic acid?
3-[(4-chlorophenyl)sulfonylmethyl]-4-nitrobenzoic acid has a molecular weight of 355.76 g/mol, XLogP of 2.92, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chlorophenyl)sulfonylmethyl]-4-nitrobenzoic acid is sourced from PubChem (CID 1476508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).