methyl 3-[4-(chlorosulfonyl)phenoxy]propanoate

• ChemBase ID: 257774
• Molecular Formular: C10H11ClO5S
• Molecular Mass: 278.70934
• Monoisotopic Mass: 278.00157213
• SMILES: S(=O)(=O)(c1ccc(cc1)OCCC(=O)OC)Cl
• Canonical SMILES: COC(=O)CCOc1ccc(cc1)S(=O)(=O)Cl
• InChI: InChI=1S/C10H11ClO5S/c1-15-10(12)6-7-16-8-2-4-9(5-3-8)17(11,13)14/h2-5H,6-7H2,1H3
• InChIKey: IFEXOLHQPSGXKP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-[4-(chlorosulfonyl)phenoxy]propanoate
• IUPAC Traditional name: methyl 3-[4-(chlorosulfonyl)phenoxy]propanoate
• Synonyms: methyl 3-[4-(chlorosulfonyl)phenoxy]propanoate

Database IDs

• MDL Number: MFCD11505544
• PubChem SID: 164313684
• PubChem CID: 43810722

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.6227677
• LogD (pH = 7.4): 1.6227677
• Log P: 1.6227677
• Molar Refractivity: 62.2685 cm^3
• Polarizability: 25.321669 Å^3
• Polar Surface Area: 69.67 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 45 - 47°C
• Hydrophobicity(logP): 0.113

Product Information

• Purity: 95%