2-{[4-(chlorosulfonyl)phenyl]formamido}acetic acid

• ChemBase ID: 234682
• Molecular Formular: C9H8ClNO5S
• Molecular Mass: 277.68152
• Monoisotopic Mass: 276.98117104
• SMILES: S(=O)(=O)(c1ccc(C(=O)NCC(=O)O)cc1)Cl
• Canonical SMILES: OC(=O)CNC(=O)c1ccc(cc1)S(=O)(=O)Cl
• InChI: InChI=1S/C9H8ClNO5S/c10-17(15,16)7-3-1-6(2-4-7)9(14)11-5-8(12)13/h1-4H,5H2,(H,11,14)(H,12,13)
• InChIKey: CBDGPFVSWUUXJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[4-(chlorosulfonyl)phenyl]formamido}acetic acid
• IUPAC Traditional name: {[4-(chlorosulfonyl)phenyl]formamido}acetic acid
• Synonyms: {[4-(chlorosulfonyl)benzoyl]amino}acetic acid

Database IDs

• MDL Number: MFCD06340099
• PubChem SID: 164290592
• PubChem CID: 5016601

CALCULATED PROPERTIES

• Acid pKa: 2.476639
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.4340813
• LogD (pH = 7.4): -3.0404363
• Log P: 0.47184852
• Molar Refractivity: 60.3119 cm^3
• Polarizability: 23.666119 Å^3
• Polar Surface Area: 100.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 130 - 132°C
• Hydrophobicity(logP): -1.318

Product Information

• Purity: 95%