methyl 5-(chlorosulfonyl)isoquinoline-1-carboxylate

• ChemBase ID: 282324
• Molecular Formular: C11H8ClNO4S
• Molecular Mass: 285.70352
• Monoisotopic Mass: 284.98625642
• SMILES: S(=O)(=O)(c1c2c(c(C(=O)OC)ncc2)ccc1)Cl
• Canonical SMILES: COC(=O)c1nccc2c1cccc2S(=O)(=O)Cl
• InChI: InChI=1S/C11H8ClNO4S/c1-17-11(14)10-8-3-2-4-9(18(12,15)16)7(8)5-6-13-10/h2-6H,1H3
• InChIKey: KMMDYPRLJSHLQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-(chlorosulfonyl)isoquinoline-1-carboxylate
• IUPAC Traditional name: methyl 5-(chlorosulfonyl)isoquinoline-1-carboxylate
• Synonyms: methyl 5-(chlorosulfonyl)isoquinoline-1-carboxylate

Database IDs

• MDL Number: MFCD17977204
• PubChem SID: 180667855
• PubChem CID: 50989143

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.8806719
• LogD (pH = 7.4): 1.8806803
• Log P: 1.8806804
• Molar Refractivity: 66.1988 cm^3
• Polarizability: 27.449524 Å^3
• Polar Surface Area: 73.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.431

Product Information

• Purity: 95%