7-bromo-1-benzothiophene-3-sulfonyl chloride

• ChemBase ID: 238152
• Molecular Formular: C8H4BrClO2S2
• Molecular Mass: 311.60316
• Monoisotopic Mass: 309.85246105
• SMILES: c1(S(=O)(=O)Cl)c2c(sc1)c(Br)ccc2
• Canonical SMILES: Brc1cccc2c1scc2S(=O)(=O)Cl
• InChI: InChI=1S/C8H4BrClO2S2/c9-6-3-1-2-5-7(14(10,11)12)4-13-8(5)6/h1-4H
• InChIKey: YBICLYBAXMMORD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-bromo-1-benzothiophene-3-sulfonyl chloride
• IUPAC Traditional name: 7-bromo-1-benzothiophene-3-sulfonyl chloride
• Synonyms: 7-bromo-1-benzothiophene-3-sulfonyl chloride

Database IDs

• MDL Number: MFCD22391969
• PubChem SID: 164294062
• PubChem CID: 71756103

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.5643263
• LogD (pH = 7.4): 3.5643263
• Log P: 3.5643263
• Molar Refractivity: 61.2151 cm^3
• Polarizability: 25.496778 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.095

Product Information

• Purity: 95%