2-(5,6,7,8-tetrahydronaphthalene-2-sulfonamido)acetic acid

• ChemBase ID: 239870
• Molecular Formular: C12H15NO4S
• Molecular Mass: 269.3168
• Monoisotopic Mass: 269.07217897
• SMILES: S(=O)(=O)(c1cc2c(cc1)CCCC2)NCC(=O)O
• Canonical SMILES: OC(=O)CNS(=O)(=O)c1ccc2c(c1)CCCC2
• InChI: InChI=1S/C12H15NO4S/c14-12(15)8-13-18(16,17)11-6-5-9-3-1-2-4-10(9)7-11/h5-7,13H,1-4,8H2,(H,14,15)
• InChIKey: PRGOXQZJZSHQAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5,6,7,8-tetrahydronaphthalene-2-sulfonamido)acetic acid
• IUPAC Traditional name: 5,6,7,8-tetrahydronaphthalene-2-sulfonamidoacetic acid
• Synonyms: [(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)amino]acetic acid

Database IDs

• MDL Number: MFCD06358665
• PubChem SID: 164295780
• PubChem CID: 4868383

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• Acid pKa: 3.1483712
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.5924519
• LogD (pH = 7.4): -1.7212765
• Log P: 1.7331902
• Molar Refractivity: 66.6794 cm^3
• Polarizability: 26.351793 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 3

PROPERTIES

Physical Property

• Melting Point: 100 - 102°C
• Hydrophobicity(logP): 2.26

Product Information

• Purity: 95%