2-(4-chlorophenyl)sulfanyl-5-nitrobenzoic acid

C13H8ClNO4S — CID 628103

IUPAC2-(4-chlorophenyl)sulfanyl-5-nitrobenzoic acid
SMILESO=C(O)c1cc([N+](=O)[O-])ccc1Sc1ccc(Cl)cc1
InChIInChI=1S/C13H8ClNO4S/c14-8-1-4-10(5-2-8)20-12-6-3-9(15(18)19)7-11(12)13(16)17/h1-7H,(H,16,17)
InChIKeyBVVJQOLVSLSVQN-UHFFFAOYSA-N
MW309.73 g/mol
LogP4.10
Rot. Bonds4

About 2-(4-chlorophenyl)sulfanyl-5-nitrobenzoic acid

2-(4-chlorophenyl)sulfanyl-5-nitrobenzoic acid (PubChem CID 628103) has the molecular formula C13H8ClNO4S and a molecular weight of 309.73 g/mol. Its IUPAC name is 2-(4-chlorophenyl)sulfanyl-5-nitrobenzoic acid.

Molecular Properties

Compound Name2-(4-chlorophenyl)sulfanyl-5-nitrobenzoic acid
PubChem CID628103
Molecular FormulaC13H8ClNO4S
Molecular Weight309.73 g/mol
Exact Mass308.99
IUPAC Name2-(4-chlorophenyl)sulfanyl-5-nitrobenzoic acid
SMILESO=C(O)c1cc([N+](=O)[O-])ccc1Sc1ccc(Cl)cc1
InChIInChI=1S/C13H8ClNO4S/c14-8-1-4-10(5-2-8)20-12-6-3-9(15(18)19)7-11(12)13(16)17/h1-7H,(H,16,17)
InChIKeyBVVJQOLVSLSVQN-UHFFFAOYSA-N
XLogP4.10
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.73
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-(4-chlorophenyl)sulfanyl-5-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 2-(4-chlorophenyl)sulfanyl-5-nitrobenzoic acid?
The IUPAC name of 2-(4-chlorophenyl)sulfanyl-5-nitrobenzoic acid (CID 628103) is 2-(4-chlorophenyl)sulfanyl-5-nitrobenzoic acid.
What is the SMILES notation for 2-(4-chlorophenyl)sulfanyl-5-nitrobenzoic acid?
The canonical SMILES for 2-(4-chlorophenyl)sulfanyl-5-nitrobenzoic acid is O=C(O)c1cc([N+](=O)[O-])ccc1Sc1ccc(Cl)cc1.
What is the InChIKey of 2-(4-chlorophenyl)sulfanyl-5-nitrobenzoic acid?
The InChIKey is BVVJQOLVSLSVQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8ClNO4S/c14-8-1-4-10(5-2-8)20-12-6-3-9(15(18)19)7-11(12)13(16)17/h1-7H,(H,16,17).
What are the key properties of 2-(4-chlorophenyl)sulfanyl-5-nitrobenzoic acid?
2-(4-chlorophenyl)sulfanyl-5-nitrobenzoic acid has a molecular weight of 309.73 g/mol, XLogP of 4.10, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)sulfanyl-5-nitrobenzoic acid is sourced from PubChem (CID 628103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).