4-bromo-3-(propane-1-sulfonyl)benzene-1-sulfonyl chloride

• ChemBase ID: 284823
• Molecular Formular: C9H10BrClO4S2
• Molecular Mass: 361.6603
• Monoisotopic Mass: 359.88924048
• SMILES: S(=O)(=O)(c1cc(S(=O)(=O)CCC)c(cc1)Br)Cl
• Canonical SMILES: CCCS(=O)(=O)c1cc(ccc1Br)S(=O)(=O)Cl
• InChI: InChI=1S/C9H10BrClO4S2/c1-2-5-16(12,13)9-6-7(17(11,14)15)3-4-8(9)10/h3-4,6H,2,5H2,1H3
• InChIKey: XYFSNSVKUWIXTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-3-(propane-1-sulfonyl)benzene-1-sulfonyl chloride
• IUPAC Traditional name: 4-bromo-3-(propane-1-sulfonyl)benzenesulfonyl chloride
• Synonyms: 4-bromo-3-(propane-1-sulfonyl)benzene-1-sulfonyl chloride

Database IDs

• MDL Number: MFCD20502253
• PubChem SID: 180670354
• PubChem CID: 54596101

CALCULATED PROPERTIES

• Polar Surface Area: 68.28 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.5601296
• LogD (pH = 7.4): 2.5601296
• Log P: 2.5601296
• Molar Refractivity: 71.0682 cm^3
• Polarizability: 29.137402 Å^3

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.576

Product Information

• Purity: 95%