2-(thiophene-2-sulfonamido)benzoic acid

• ChemBase ID: 228446
• Molecular Formular: C11H9NO4S2
• Molecular Mass: 283.32346
• Monoisotopic Mass: 282.99729977
• SMILES: S(=O)(=O)(c1sccc1)Nc1c(C(=O)O)cccc1
• Canonical SMILES: OC(=O)c1ccccc1NS(=O)(=O)c1cccs1
• InChI: InChI=1S/C11H9NO4S2/c13-11(14)8-4-1-2-5-9(8)12-18(15,16)10-6-3-7-17-10/h1-7,12H,(H,13,14)
• InChIKey: GKUFUBQLKZGNBO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(thiophene-2-sulfonamido)benzoic acid
• IUPAC Traditional name: 2-(thiophene-2-sulfonamido)benzoic acid
• Synonyms: 2-(Thiophene-2-sulfonylamino)-benzoic acid

Database IDs

• MDL Number: MFCD02704614
• PubChem SID: 164284356
• PubChem CID: 2318076

CALCULATED PROPERTIES

• Acid pKa: 4.024277
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.53189766
• LogD (pH = 7.4): -1.6389832
• Log P: 2.0649319
• Molar Refractivity: 66.4121 cm^3
• Polarizability: 26.321259 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 10 - 12°C
• Hydrophobicity(logP): 2.951

Product Information

• Purity: 95%