5-(chlorosulfonyl)-2-ethoxybenzoic acid

• ChemBase ID: 180183
• Molecular Formular: C9H9ClO5S
• Molecular Mass: 264.68276
• Monoisotopic Mass: 263.98592207
• SMILES: S(=O)(=O)(c1cc(C(=O)O)c(cc1)OCC)Cl
• Canonical SMILES: CCOc1ccc(cc1C(=O)O)S(=O)(=O)Cl
• InChI: InChI=1S/C9H9ClO5S/c1-2-15-8-4-3-6(16(10,13)14)5-7(8)9(11)12/h3-5H,2H2,1H3,(H,11,12)
• InChIKey: UHNRCKXZRULNSC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(chlorosulfonyl)-2-ethoxybenzoic acid
• IUPAC Traditional name: 5-(chlorosulfonyl)-2-ethoxybenzoic acid
• Synonyms: 5-Chlorosulfonyl-2-ethoxybenzoic acid; 5-(chlorosulfonyl)-2-ethoxybenzoic acid

Database IDs

• CAS Number: 200575-16-2
• MDL Number: MFCD09701452
• PubChem SID: 164236093
• PubChem CID: 11380071

CALCULATED PROPERTIES

• Acid pKa: 3.3592746
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.35019615
• LogD (pH = 7.4): -1.636586
• Log P: 1.7762685
• Molar Refractivity: 58.7202 cm^3
• Polarizability: 23.249702 Å^3
• Polar Surface Area: 80.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.15

Product Information

• Purity: 95%