4-(3-chloroanilino)sulfanylbenzoic acid

C13H10ClNO2S — CID 139505943

IUPAC4-(3-chloroanilino)sulfanylbenzoic acid
SMILESO=C(O)c1ccc(SNc2cccc(Cl)c2)cc1
InChIInChI=1S/C13H10ClNO2S/c14-10-2-1-3-11(8-10)15-18-12-6-4-9(5-7-12)13(16)17/h1-8,15H,(H,16,17)
InChIKeyDYLDZNWDFQXTOK-UHFFFAOYSA-N
MW279.75 g/mol
LogP4.16
Rot. Bonds4

About 4-(3-chloroanilino)sulfanylbenzoic acid

4-(3-chloroanilino)sulfanylbenzoic acid (PubChem CID 139505943) has the molecular formula C13H10ClNO2S and a molecular weight of 279.75 g/mol. Its IUPAC name is 4-(3-chloroanilino)sulfanylbenzoic acid.

Molecular Properties

Compound Name4-(3-chloroanilino)sulfanylbenzoic acid
PubChem CID139505943
Molecular FormulaC13H10ClNO2S
Molecular Weight279.75 g/mol
Exact Mass279.01
IUPAC Name4-(3-chloroanilino)sulfanylbenzoic acid
SMILESO=C(O)c1ccc(SNc2cccc(Cl)c2)cc1
InChIInChI=1S/C13H10ClNO2S/c14-10-2-1-3-11(8-10)15-18-12-6-4-9(5-7-12)13(16)17/h1-8,15H,(H,16,17)
InChIKeyDYLDZNWDFQXTOK-UHFFFAOYSA-N
XLogP4.16
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.75
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-(3-chloroanilino)sulfanylbenzoic acid with MolForge

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

Launch Full Analysis

Related Compounds

4-amino-3-(3-chloroanilino)benzoic acid
CID 82785514
benzoic acid;3-chlorobenzoic acid
CID 162034638
4-[2-(3-chloroanilino)ethoxy]benzoic acid
CID 103234177
N-(4-chlorophenyl)sulfanyl-3-(trifluoromethyl)aniline
CID 142344717
tetrakis(3-chlorobenzoic acid);bis(rhodium)
CID 11967271
4-(3-chloroanilino)-3,5-difluorobenzoic acid
CID 63184063
3-(3-chlorophenyl)sulfanylbenzoic acid
CID 15727819
4-[(Z)-[[2-(3-chloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]benzoic acid
CID 6042050
(3-chloroanilino)carbamic acid
CID 23031912
5-[(3-chlorophenyl)carbamoyl]furan-3-carboxylic acid
CID 113432211
N-(3-chlorophenyl)acetamide;N-phenylacetamide
CID 160915382
4-chloro(13C)benzoic acid
CID 66995527

Frequently Asked Questions

What is the IUPAC name of 4-(3-chloroanilino)sulfanylbenzoic acid?
The IUPAC name of 4-(3-chloroanilino)sulfanylbenzoic acid (CID 139505943) is 4-(3-chloroanilino)sulfanylbenzoic acid.
What is the SMILES notation for 4-(3-chloroanilino)sulfanylbenzoic acid?
The canonical SMILES for 4-(3-chloroanilino)sulfanylbenzoic acid is O=C(O)c1ccc(SNc2cccc(Cl)c2)cc1.
What is the InChIKey of 4-(3-chloroanilino)sulfanylbenzoic acid?
The InChIKey is DYLDZNWDFQXTOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClNO2S/c14-10-2-1-3-11(8-10)15-18-12-6-4-9(5-7-12)13(16)17/h1-8,15H,(H,16,17).
What are the key properties of 4-(3-chloroanilino)sulfanylbenzoic acid?
4-(3-chloroanilino)sulfanylbenzoic acid has a molecular weight of 279.75 g/mol, XLogP of 4.16, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloroanilino)sulfanylbenzoic acid is sourced from PubChem (CID 139505943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).