5-phenylthiophene-2-sulfonyl chloride

• ChemBase ID: 76854
• Molecular Formular: C10H7ClO2S2
• Molecular Mass: 258.74438
• Monoisotopic Mass: 257.95759914
• SMILES: s1c(ccc1c1ccccc1)S(=O)(=O)Cl
• Canonical SMILES: ClS(=O)(=O)c1ccc(s1)c1ccccc1
• InChI: InChI=1S/C10H7ClO2S2/c11-15(12,13)10-7-6-9(14-10)8-4-2-1-3-5-8/h1-7H
• InChIKey: NHRKTBLHJKMFTP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-phenylthiophene-2-sulfonyl chloride
• IUPAC Traditional name: 5-phenylthiophene-2-sulfonyl chloride
• Synonyms: 5-phenyl-2-thiophenesulfonyl chloride; 2-(Chlorosulphonyl)-5-phenylthiophene; 5-Phenylthiophene-2-sulphonyl chloride 95%

Database IDs

• CAS Number: 97272-02-1
• MDL Number: MFCD06797460
• PubChem SID: 162041756
• PubChem CID: 13425725

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.5099182
• LogD (pH = 7.4): 3.5099182
• Log P: 3.5099182
• Molar Refractivity: 61.4382 cm^3
• Polarizability: 25.992115 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 85-87°C

Safety Information

• Storage Warning: Corrosive

Product Information

• Purity: 95%; 98%