methyl 3-(chlorosulfonyl)-2,6-dimethoxybenzoate

• ChemBase ID: 246331
• Molecular Formular: C10H11ClO6S
• Molecular Mass: 294.70874
• Monoisotopic Mass: 293.99648675
• SMILES: S(=O)(=O)(c1c(c(C(=O)OC)c(cc1)OC)OC)Cl
• Canonical SMILES: COC(=O)c1c(OC)ccc(c1OC)S(=O)(=O)Cl
• InChI: InChI=1S/C10H11ClO6S/c1-15-6-4-5-7(18(11,13)14)9(16-2)8(6)10(12)17-3/h4-5H,1-3H3
• InChIKey: DAQPIRCLICQPDP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(chlorosulfonyl)-2,6-dimethoxybenzoate
• IUPAC Traditional name: methyl 3-(chlorosulfonyl)-2,6-dimethoxybenzoate
• Synonyms: methyl 3-(chlorosulfonyl)-2,6-dimethoxybenzoate

Database IDs

• MDL Number: MFCD11979537
• PubChem SID: 164302241
• PubChem CID: 43381742

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: 26.049145 Å^3
• Polar Surface Area: 78.9 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.112

Product Information

• Purity: 95%