2-(5-chlorothiophene-2-sulfonamido)acetic acid

• ChemBase ID: 267111
• Molecular Formular: C6H6ClNO4S2
• Molecular Mass: 255.69914
• Monoisotopic Mass: 254.94267736
• SMILES: S(=O)(=O)(c1sc(cc1)Cl)NCC(=O)O
• Canonical SMILES: OC(=O)CNS(=O)(=O)c1ccc(s1)Cl
• InChI: InChI=1S/C6H6ClNO4S2/c7-4-1-2-6(13-4)14(11,12)8-3-5(9)10/h1-2,8H,3H2,(H,9,10)
• InChIKey: YXYBBYUNQLAKFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-chlorothiophene-2-sulfonamido)acetic acid
• IUPAC Traditional name: 5-chlorothiophene-2-sulfonamidoacetic acid
• Synonyms: 2-(5-chlorothiophene-2-sulfonamido)acetic acid

Database IDs

• MDL Number: MFCD09892560
• PubChem SID: 164323021
• PubChem CID: 13192150

CALCULATED PROPERTIES

• Acid pKa: 2.713511
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.7183675
• LogD (pH = 7.4): -2.5571172
• Log P: 0.9974145
• Molar Refractivity: 49.4276 cm^3
• Polarizability: 20.78884 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 142 - 144°C
• Hydrophobicity(logP): 1.482

Product Information

• Purity: 95%