methyl 2-(chlorosulfonyl)-3,5-dimethoxybenzoate

• ChemBase ID: 248378
• Molecular Formular: C10H11ClO6S
• Molecular Mass: 294.70874
• Monoisotopic Mass: 293.99648675
• SMILES: c1(S(=O)(=O)Cl)c(C(=O)OC)cc(cc1OC)OC
• Canonical SMILES: COc1cc(OC)c(c(c1)C(=O)OC)S(=O)(=O)Cl
• InChI: InChI=1S/C10H11ClO6S/c1-15-6-4-7(10(12)17-3)9(18(11,13)14)8(5-6)16-2/h4-5H,1-3H3
• InChIKey: VFBSETJXJZQWAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(chlorosulfonyl)-3,5-dimethoxybenzoate
• IUPAC Traditional name: methyl 2-(chlorosulfonyl)-3,5-dimethoxybenzoate
• Synonyms: methyl 2-(chlorosulfonyl)-3,5-dimethoxybenzoate

Database IDs

• PubChem SID: 164304288
• PubChem CID: 71758463

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.6076833
• LogD (pH = 7.4): 1.6076833
• Log P: 1.6076833
• Molar Refractivity: 65.2039 cm^3
• Polarizability: 26.049047 Å^3
• Polar Surface Area: 78.9 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.368

Product Information

• Purity: null%