2-bromo-5-[(prop-2-en-1-yl)sulfamoyl]benzoic acid

• ChemBase ID: 239475
• Molecular Formular: C10H10BrNO4S
• Molecular Mass: 320.1597
• Monoisotopic Mass: 318.95139081
• SMILES: S(=O)(=O)(c1cc(C(=O)O)c(cc1)Br)NCC=C
• Canonical SMILES: C=CCNS(=O)(=O)c1ccc(c(c1)C(=O)O)Br
• InChI: InChI=1S/C10H10BrNO4S/c1-2-5-12-17(15,16)7-3-4-9(11)8(6-7)10(13)14/h2-4,6,12H,1,5H2,(H,13,14)
• InChIKey: NFQJOLXYVCEMTK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-5-[(prop-2-en-1-yl)sulfamoyl]benzoic acid
• IUPAC Traditional name: 2-bromo-5-[(prop-2-en-1-yl)sulfamoyl]benzoic acid
• Synonyms: 5-[(allylamino)sulfonyl]-2-bromobenzoic acid

Database IDs

• MDL Number: MFCD06357873
• PubChem SID: 164295385
• PubChem CID: 2512634

CALCULATED PROPERTIES

• Acid pKa: 2.9173756
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.5767415
• LogD (pH = 7.4): -1.5253314
• Log P: 1.960538
• Molar Refractivity: 67.1543 cm^3
• Polarizability: 26.24399 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.235

Product Information

• Purity: 95%