1-bromo-4-(butane-1-sulfonyl)benzene

• ChemBase ID: 290536
• Molecular Formular: C10H13BrO2S
• Molecular Mass: 277.17802
• Monoisotopic Mass: 275.98196266
• SMILES: O=S(=O)(c1ccc(Br)cc1)CCCC
• Canonical SMILES: CCCCS(=O)(=O)c1ccc(cc1)Br
• InChI: InChI=1S/C10H13BrO2S/c1-2-3-8-14(12,13)10-6-4-9(11)5-7-10/h4-7H,2-3,8H2,1H3
• InChIKey: JFOOLODLNJPCDW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-4-(butane-1-sulfonyl)benzene
• IUPAC Traditional name: 1-bromo-4-(butane-1-sulfonyl)benzene
• Synonyms: 1-Bromo-4-(butylsulfonyl)benzene

Database IDs

• CAS Number: 403793-28-2
• PubChem SID: 180676067
• PubChem CID: 21612705

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.0583951
• LogD (pH = 7.4): 3.0583951
• Log P: 3.0583951
• Molar Refractivity: 61.475 cm^3
• Polarizability: 24.643702 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%