methyl 3-[(chlorosulfonyl)methyl]furan-2-carboxylate

• ChemBase ID: 258208
• Molecular Formular: C7H7ClO5S
• Molecular Mass: 238.64548
• Monoisotopic Mass: 237.970272
• SMILES: S(=O)(=O)(Cc1c(C(=O)OC)occ1)Cl
• Canonical SMILES: COC(=O)c1occc1CS(=O)(=O)Cl
• InChI: InChI=1S/C7H7ClO5S/c1-12-7(9)6-5(2-3-13-6)4-14(8,10)11/h2-3H,4H2,1H3
• InChIKey: WZPCMSYQBCVOCG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-[(chlorosulfonyl)methyl]furan-2-carboxylate
• IUPAC Traditional name: methyl 3-[(chlorosulfonyl)methyl]furan-2-carboxylate
• Synonyms: methyl 3-[(chlorosulfonyl)methyl]-2-furoate

Database IDs

• MDL Number: MFCD11505634
• PubChem SID: 164314118
• PubChem CID: 43810745

CALCULATED PROPERTIES

• Acid pKa: 14.963958
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.7454087
• LogD (pH = 7.4): 0.74540865
• Log P: 0.7454087
• Molar Refractivity: 49.2558 cm^3
• Polarizability: 19.83166 Å^3
• Polar Surface Area: 73.58 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.42

Product Information

• Purity: 95%