5-methylfuran-2-sulfonyl chloride

• ChemBase ID: 90384
• Molecular Formular: C5H5ClO3S
• Molecular Mass: 180.6094
• Monoisotopic Mass: 179.9647927
• SMILES: o1c(ccc1S(=O)(=O)Cl)C
• Canonical SMILES: Cc1ccc(o1)S(=O)(=O)Cl
• InChI: InChI=1S/C5H5ClO3S/c1-4-2-3-5(9-4)10(6,7)8/h2-3H,1H3
• InChIKey: YNNRJWKCQVUBDZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methylfuran-2-sulfonyl chloride
• IUPAC Traditional name: 5-methylfuran-2-sulfonyl chloride
• Synonyms: 2-(Chlorosulphonyl)-5-methylfuran; 5-Methylfuran-2-sulphonyl chloride 95%; 5-methylfuran-2-sulfonyl chloride

Database IDs

• CAS Number: 69815-95-8
• MDL Number: MFCD11109334
• PubChem SID: 162077197
• PubChem CID: 17864361

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.3486466
• LogD (pH = 7.4): 1.3486466
• Log P: 1.3486466
• Molar Refractivity: 37.1686 cm^3
• Polarizability: 15.194741 Å^3
• Polar Surface Area: 47.28 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.155

Safety Information

• Storage Warning: Corrosive/Store under Argon

Product Information

• Purity: 95%