methyl 5-(chlorosulfonyl)pyridine-3-carboxylate

• ChemBase ID: 276051
• Molecular Formular: C7H6ClNO4S
• Molecular Mass: 235.64484
• Monoisotopic Mass: 234.97060636
• SMILES: S(=O)(=O)(c1cc(C(=O)OC)cnc1)Cl
• Canonical SMILES: COC(=O)c1cncc(c1)S(=O)(=O)Cl
• InChI: InChI=1S/C7H6ClNO4S/c1-13-7(10)5-2-6(4-9-3-5)14(8,11)12/h2-4H,1H3
• InChIKey: MRZZIJUGMGGPLK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-(chlorosulfonyl)pyridine-3-carboxylate
• IUPAC Traditional name: methyl 5-(chlorosulfonyl)pyridine-3-carboxylate
• Synonyms: methyl 5-(chlorosulfonyl)pyridine-3-carboxylate

Database IDs

• MDL Number: MFCD19160571
• PubChem SID: 164331961
• PubChem CID: 54593988

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.7053533
• LogD (pH = 7.4): 0.7053534
• Log P: 0.7053534
• Molar Refractivity: 50.1206 cm^3
• Polarizability: 20.10883 Å^3
• Polar Surface Area: 73.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.205

Product Information

• Purity: 95%