2-(3-bromobenzenesulfonamido)acetic acid

• ChemBase ID: 232778
• Molecular Formular: C8H8BrNO4S
• Molecular Mass: 294.12242
• Monoisotopic Mass: 292.93574074
• SMILES: S(=O)(=O)(NCC(=O)O)c1cc(Br)ccc1
• Canonical SMILES: OC(=O)CNS(=O)(=O)c1cccc(c1)Br
• InChI: InChI=1S/C8H8BrNO4S/c9-6-2-1-3-7(4-6)15(13,14)10-5-8(11)12/h1-4,10H,5H2,(H,11,12)
• InChIKey: KOUIFODJIUCFDM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-bromobenzenesulfonamido)acetic acid
• IUPAC Traditional name: 3-bromobenzenesulfonamidoacetic acid
• Synonyms: {[(3-bromophenyl)sulfonyl]amino}acetic acid

Database IDs

• MDL Number: MFCD04625523
• PubChem SID: 164288688
• PubChem CID: 2405274

CALCULATED PROPERTIES

• Acid pKa: 2.2157867
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.0392969
• LogD (pH = 7.4): -2.4731698
• Log P: 1.0496886
• Molar Refractivity: 56.82 cm^3
• Polarizability: 22.930935 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.854

Product Information

• Purity: 95%