2-amino-4-(ethanesulfonyl)phenol

• ChemBase ID: 52959
• Molecular Formular: C8H11NO3S
• Molecular Mass: 201.24284
• Monoisotopic Mass: 201.04596422
• SMILES: c1(ccc(cc1N)S(=O)(=O)CC)O
• Canonical SMILES: CCS(=O)(=O)c1ccc(c(c1)N)O
• InChI: InChI=1S/C8H11NO3S/c1-2-13(11,12)6-3-4-8(10)7(9)5-6/h3-5,10H,2,9H2,1H3
• InChIKey: UPJVUFCLBYQKFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-(ethanesulfonyl)phenol
• IUPAC Traditional name: 2-amino-4-(ethanesulfonyl)phenol
• Synonyms: 2-Amino-4-(ethylsulfonyl)phenol

Database IDs

• CAS Number: 43115-40-8
• MDL Number: MFCD00035895
• PubChem SID: 162057722
• PubChem CID: 643218

CALCULATED PROPERTIES

• Acid pKa: 8.368731
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.18896097
• LogD (pH = 7.4): 0.14598747
• Log P: 0.19006026
• Molar Refractivity: 51.4085 cm^3
• Polarizability: 19.935452 Å^3
• Polar Surface Area: 80.39 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%