5-[(3-carboxy-4-hydroxyphenyl)sulfamoyl]-2-chlorobenzoic acid

• ChemBase ID: 228746
• Molecular Formular: C14H10ClNO7S
• Molecular Mass: 371.7497
• Monoisotopic Mass: 370.98665035
• SMILES: S(=O)(=O)(c1cc(C(=O)O)c(cc1)Cl)Nc1cc(C(=O)O)c(cc1)O
• Canonical SMILES: OC(=O)c1cc(ccc1O)NS(=O)(=O)c1ccc(c(c1)C(=O)O)Cl
• InChI: InChI=1S/C14H10ClNO7S/c15-11-3-2-8(6-9(11)13(18)19)24(22,23)16-7-1-4-12(17)10(5-7)14(20)21/h1-6,16-17H,(H,18,19)(H,20,21)
• InChIKey: NVJQJPNTFUDJBM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(3-carboxy-4-hydroxyphenyl)sulfamoyl]-2-chlorobenzoic acid
• IUPAC Traditional name: 5-[(3-carboxy-4-hydroxyphenyl)sulfamoyl]-2-chlorobenzoic acid
• Synonyms: 5-{[(3-carboxy-4-chlorophenyl)sulfonyl]amino-2-hydroxybenzoic acid

Database IDs

• MDL Number: MFCD03471219
• PubChem SID: 164284656
• PubChem CID: 992605

CALCULATED PROPERTIES

• Acid pKa: 2.3955219
• H Acceptors: 7
• H Donor: 4
• LogD (pH = 5.5): -2.729132
• LogD (pH = 7.4): -4.34611
• Log P: 2.7265563
• Molar Refractivity: 84.1883 cm^3
• Polarizability: 32.633175 Å^3
• Polar Surface Area: 141.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.074

Product Information

• Purity: 95%