methyl 2-chloro-5-(chlorosulfonyl)pyridine-3-carboxylate

• ChemBase ID: 258608
• Molecular Formular: C7H5Cl2NO4S
• Molecular Mass: 270.0899
• Monoisotopic Mass: 268.93163401
• SMILES: S(=O)(=O)(c1cc(c(nc1)Cl)C(=O)OC)Cl
• Canonical SMILES: COC(=O)c1cc(cnc1Cl)S(=O)(=O)Cl
• InChI: InChI=1S/C7H5Cl2NO4S/c1-14-7(11)5-2-4(15(9,12)13)3-10-6(5)8/h2-3H,1H3
• InChIKey: HPPMSUMZDZOGEZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-chloro-5-(chlorosulfonyl)pyridine-3-carboxylate
• IUPAC Traditional name: methyl 2-chloro-5-(chlorosulfonyl)pyridine-3-carboxylate
• Synonyms: methyl 2-chloro-5-(chlorosulfonyl)pyridine-3-carboxylate

Database IDs

• MDL Number: MFCD11857840
• PubChem SID: 164314518
• PubChem CID: 43810788

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: 22.171263 Å^3
• Polar Surface Area: 73.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 59 - 61°C
• Hydrophobicity(logP): -0.903

Product Information

• Purity: 95%