4-[(pyridin-4-yl)sulfamoyl]benzoic acid

• ChemBase ID: 256310
• Molecular Formular: C12H10N2O4S
• Molecular Mass: 278.2838
• Monoisotopic Mass: 278.03612781
• SMILES: S(=O)(=O)(Nc1ccncc1)c1ccc(C(=O)O)cc1
• Canonical SMILES: OC(=O)c1ccc(cc1)S(=O)(=O)Nc1ccncc1
• InChI: InChI=1S/C12H10N2O4S/c15-12(16)9-1-3-11(4-2-9)19(17,18)14-10-5-7-13-8-6-10/h1-8H,(H,13,14)(H,15,16)
• InChIKey: QQNKGFIGOAHUQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(pyridin-4-yl)sulfamoyl]benzoic acid
• IUPAC Traditional name: 4-[(pyridin-4-yl)sulfamoyl]benzoic acid
• Synonyms: 4-[(pyridin-4-ylamino)sulfonyl]benzoic acid

Database IDs

• MDL Number: MFCD09815723
• PubChem SID: 164312220
• PubChem CID: 18071578

CALCULATED PROPERTIES

• Acid pKa: 3.527755
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.33700874
• LogD (pH = 7.4): -1.2067353
• Log P: -0.3097575
• Molar Refractivity: 67.9895 cm^3
• Polarizability: 26.68986 Å^3
• Polar Surface Area: 96.36 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 297 - 299°C
• Hydrophobicity(logP): 1.611

Product Information

• Purity: 95%