2-(N-methyl4-bromobenzenesulfonamido)acetic acid

• ChemBase ID: 257652
• Molecular Formular: C9H10BrNO4S
• Molecular Mass: 308.149
• Monoisotopic Mass: 306.95139081
• SMILES: S(=O)(=O)(N(CC(=O)O)C)c1ccc(cc1)Br
• Canonical SMILES: CN(S(=O)(=O)c1ccc(cc1)Br)CC(=O)O
• InChI: InChI=1S/C9H10BrNO4S/c1-11(6-9(12)13)16(14,15)8-4-2-7(10)3-5-8/h2-5H,6H2,1H3,(H,12,13)
• InChIKey: PEINVNOSCFNBIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(N-methyl4-bromobenzenesulfonamido)acetic acid
• IUPAC Traditional name: (N-methyl4-bromobenzenesulfonamido)acetic acid
• Synonyms: [[(4-bromophenyl)sulfonyl](methyl)amino]acetic acid

Database IDs

• MDL Number: MFCD02647707
• PubChem SID: 164313562
• PubChem CID: 723349

CALCULATED PROPERTIES

• Acid pKa: 2.3630884
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.7161906
• LogD (pH = 7.4): -2.2428124
• Log P: 1.2733647
• Molar Refractivity: 61.7167 cm^3
• Polarizability: 24.723804 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 179 - 181°C
• Hydrophobicity(logP): 2.11

Product Information

• Purity: 95%