thiophene-3-sulfonyl chloride

• ChemBase ID: 54340
• Molecular Formular: C4H3ClO2S2
• Molecular Mass: 182.64842
• Monoisotopic Mass: 181.92629902
• SMILES: s1cc(cc1)S(=O)(=O)Cl
• Canonical SMILES: ClS(=O)(=O)c1cscc1
• InChI: InChI=1S/C4H3ClO2S2/c5-9(6,7)4-1-2-8-3-4/h1-3H
• InChIKey: YSPWSQNKRBSICH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: thiophene-3-sulfonyl chloride
• IUPAC Traditional name: thiophene-3-sulfonyl chloride
• Synonyms: Thiophene-3-sulfonyl chloride; 3-thiophenesulfonyl chloride; 3-(Chlorosulphonyl)thiophene; Thiophene-3-sulphonyl chloride

Database IDs

• CAS Number: 51175-71-4
• MDL Number: MFCD02682011
• PubChem SID: 162059103
• PubChem CID: 2776378

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.6999907
• LogD (pH = 7.4): 1.6999907
• Log P: 1.6999907
• Molar Refractivity: 37.358 cm^3
• Polarizability: 15.223689 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 44-46°C
• Boiling Point: 101-103°C
• Hydrophobicity(logP): -0.184

Safety Information

• Storage Warning: Corrosive/Store under Nitrogen; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 97%