methyl 6-chloro-5-(chlorosulfonyl)pyridine-3-carboxylate

• ChemBase ID: 258609
• Molecular Formular: C7H5Cl2NO4S
• Molecular Mass: 270.0899
• Monoisotopic Mass: 268.93163401
• SMILES: S(=O)(=O)(c1cc(C(=O)OC)cnc1Cl)Cl
• Canonical SMILES: COC(=O)c1cnc(c(c1)S(=O)(=O)Cl)Cl
• InChI: InChI=1S/C7H5Cl2NO4S/c1-14-7(11)4-2-5(15(9,12)13)6(8)10-3-4/h2-3H,1H3
• InChIKey: BVGDXONOOZWPND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 6-chloro-5-(chlorosulfonyl)pyridine-3-carboxylate
• IUPAC Traditional name: methyl 6-chloro-5-(chlorosulfonyl)pyridine-3-carboxylate
• Synonyms: methyl 6-chloro-5-(chlorosulfonyl)pyridine-3-carboxylate

Database IDs

• MDL Number: MFCD11857841
• PubChem SID: 164314519
• PubChem CID: 43810789

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.5295752
• LogD (pH = 7.4): 1.5295752
• Log P: 1.5295752
• Molar Refractivity: 55.9867 cm^3
• Polarizability: 22.178728 Å^3
• Polar Surface Area: 73.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.463

Product Information

• Purity: 95%