2-(methanesulfonylsulfanyl)ethyl 4-aminobenzoate

• ChemBase ID: 161252
• Molecular Formular: C10H13NO4S2
• Molecular Mass: 275.34452
• Monoisotopic Mass: 275.0285999
• SMILES: c1c(ccc(c1)C(=O)OCCSS(=O)(=O)C)N
• Canonical SMILES: O=C(c1ccc(cc1)N)OCCSS(=O)(=O)C
• InChI: InChI=1S/C10H13NO4S2/c1-17(13,14)16-7-6-15-10(12)8-2-4-9(11)5-3-8/h2-5H,6-7,11H2,1H3
• InChIKey: BFIKQFVRUBGWRC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(methanesulfonylsulfanyl)ethyl 4-aminobenzoate
• IUPAC Traditional name: 2-(methanesulfonylsulfanyl)ethyl 4-aminobenzoate
• Synonyms: 2-(4-Aminobenzoyloxy)ethyl Methanethiosulfonate; Benzocaine Methanethiosulfonate

Database IDs

• CAS Number: 212207-24-4
• PubChem SID: 162255387
• PubChem CID: 4125658

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.65958685
• LogD (pH = 7.4): 0.66009516
• Log P: 0.66010165
• Molar Refractivity: 68.4378 cm^3
• Polarizability: 26.943455 Å^3
• Polar Surface Area: 86.46 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Acetone; Chloroform; Ethanol; Methanol
• Apperance: White to Off-White Solid
• Melting Point: 109-110°C

Safety Information

• Storage Condition: -20°C Freezer

REFERENCES

• Li, R., et al.: Circ. Res., 85, 88 (1999)