methyl 2-hydroxy-5-(pyrrolidine-1-sulfonyl)benzoate

• ChemBase ID: 254560
• Molecular Formular: C12H15NO5S
• Molecular Mass: 285.3162
• Monoisotopic Mass: 285.06709359
• SMILES: S(=O)(=O)(c1cc(C(=O)OC)c(cc1)O)N1CCCC1
• Canonical SMILES: COC(=O)c1cc(ccc1O)S(=O)(=O)N1CCCC1
• InChI: InChI=1S/C12H15NO5S/c1-18-12(15)10-8-9(4-5-11(10)14)19(16,17)13-6-2-3-7-13/h4-5,8,14H,2-3,6-7H2,1H3
• InChIKey: XEYZSHOGXNVOGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-hydroxy-5-(pyrrolidine-1-sulfonyl)benzoate
• IUPAC Traditional name: methyl 2-hydroxy-5-(pyrrolidine-1-sulfonyl)benzoate
• Synonyms: methyl 2-hydroxy-5-(pyrrolidin-1-ylsulfonyl)benzoate

Database IDs

• MDL Number: MFCD08142728
• PubChem SID: 164310470
• PubChem CID: 8033581

CALCULATED PROPERTIES

• H Donor: 1
• LogD (pH = 5.5): 1.7819678
• LogD (pH = 7.4): 1.7538979
• Log P: 1.7823378
• Molar Refractivity: 69.5565 cm^3
• Polarizability: 27.371222 Å^3
• Polar Surface Area: 83.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 8.565221
• H Acceptors: 4

PROPERTIES

Physical Property

• Melting Point: 160 - 162°C
• Hydrophobicity(logP): 2.349

Product Information

• Purity: 95%