methyl 2-(4-bromobenzenesulfonamido)acetate

• ChemBase ID: 270359
• Molecular Formular: C9H10BrNO4S
• Molecular Mass: 308.149
• Monoisotopic Mass: 306.95139081
• SMILES: S(=O)(=O)(NCC(=O)OC)c1ccc(cc1)Br
• Canonical SMILES: COC(=O)CNS(=O)(=O)c1ccc(cc1)Br
• InChI: InChI=1S/C9H10BrNO4S/c1-15-9(12)6-11-16(13,14)8-4-2-7(10)3-5-8/h2-5,11H,6H2,1H3
• InChIKey: RKMMKFPYCKUIAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(4-bromobenzenesulfonamido)acetate
• IUPAC Traditional name: methyl 2-(4-bromobenzenesulfonamido)acetate
• Synonyms: methyl 2-[(4-bromobenzene)sulfonamido]acetate

Database IDs

• MDL Number: MFCD01215124
• PubChem SID: 164326269
• PubChem CID: 669307

CALCULATED PROPERTIES

• Acid pKa: 9.590967
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1955514
• LogD (pH = 7.4): 1.1931127
• Log P: 1.1955826
• Molar Refractivity: 61.5891 cm^3
• Polarizability: 24.948845 Å^3
• Polar Surface Area: 72.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 142 - 144°C
• Hydrophobicity(logP): 2.069

Product Information

• Purity: 95%