5-(chlorosulfonyl)-2-(3-methoxypropoxy)benzoic acid

• ChemBase ID: 286533
• Molecular Formular: C11H13ClO6S
• Molecular Mass: 308.73532
• Monoisotopic Mass: 308.01213682
• SMILES: S(=O)(=O)(c1cc(C(=O)O)c(cc1)OCCCOC)Cl
• Canonical SMILES: COCCCOc1ccc(cc1C(=O)O)S(=O)(=O)Cl
• InChI: InChI=1S/C11H13ClO6S/c1-17-5-2-6-18-10-4-3-8(19(12,15)16)7-9(10)11(13)14/h3-4,7H,2,5-6H2,1H3,(H,13,14)
• InChIKey: FIPWZPRCXYCXPK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(chlorosulfonyl)-2-(3-methoxypropoxy)benzoic acid
• IUPAC Traditional name: 5-(chlorosulfonyl)-2-(3-methoxypropoxy)benzoic acid
• Synonyms: 5-(chlorosulfonyl)-2-(3-methoxypropoxy)benzoic acid

Database IDs

• MDL Number: MFCD12876249
• PubChem SID: 180672064
• PubChem CID: 54935834

CALCULATED PROPERTIES

• Acid pKa: 3.3586621
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.6946039
• LogD (pH = 7.4): -1.9805537
• Log P: 1.4324447
• Molar Refractivity: 69.8805 cm^3
• Polarizability: 27.638472 Å^3
• Polar Surface Area: 89.9 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.106

Product Information

• Purity: 95%