2-(4-bromobenzenesulfonamido)acetic acid

• ChemBase ID: 40235
• Molecular Formular: C8H8BrNO4S
• Molecular Mass: 294.12242
• Monoisotopic Mass: 292.93574074
• SMILES: S(=O)(=O)(NCC(=O)O)c1ccc(cc1)Br
• Canonical SMILES: OC(=O)CNS(=O)(=O)c1ccc(cc1)Br
• InChI: InChI=1S/C8H8BrNO4S/c9-6-1-3-7(4-2-6)15(13,14)10-5-8(11)12/h1-4,10H,5H2,(H,11,12)
• InChIKey: NDAHRASKKXWZMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-bromobenzenesulfonamido)acetic acid
• IUPAC Traditional name: 4-bromobenzenesulfonamidoacetic acid; (4-bromobenzenesulfonamido)acetic acid
• Synonyms: 2-{[(4-Bromophenyl)sulfonyl]amino}acetic acid; [(4-Bromophenyl)sulphonylamino]acetic acid 98%; 2-([(4-BROMOPHENYL)SULFONYL]AMINO)ACETIC ACID; 2-[(4-bromophenyl)sulfonamido]acetic acid

Database IDs

• CAS Number: 13029-73-7
• MDL Number: MFCD01935943
• PubChem SID: 162044998
• PubChem CID: 737467

CALCULATED PROPERTIES

• Acid pKa: 2.2283425
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.0312488
• LogD (pH = 7.4): -2.4722712
• Log P: 1.0496886
• Molar Refractivity: 56.82 cm^3
• Polarizability: 22.930674 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 189 - 191°C; 194-196°C; 195 - 198 °C; 195-198°C
• Hydrophobicity(logP): 1.854

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%; 95%; 98%