sodium {[2-({[1-(1H-indol-3-yl)propan-2-yl]carbamoyl}oxy)ethyl]sulfanyl}sulfonate

• ChemBase ID: 185114
• Molecular Formular: C14H17N2NaO5S2
• Molecular Mass: 380.41495
• Monoisotopic Mass: 380.04765794
• SMILES: S(=O)(=O)([O-])SCCOC(=O)NC(Cc1c[nH]c2c1cccc2)C.[Na+]
• Canonical SMILES: CC(Cc1c[nH]c2c1cccc2)NC(=O)OCCSS(=O)(=O)[O-].[Na+]
• InChI: InChI=1S/C14H18N2O5S2.Na/c1-10(16-14(17)21-6-7-22-23(18,19)20)8-11-9-15-13-5-3-2-4-12(11)13;/h2-5,9-10,15H,6-8H2,1H3,(H,16,17)(H,18,19,20);/q;+1/p-1
• InChIKey: QTCUDUKQMZOKMX-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium {[2-({[1-(1H-indol-3-yl)propan-2-yl]carbamoyl}oxy)ethyl]sulfanyl}sulfonate
• IUPAC Traditional name: sodium [2-({[1-(1H-indol-3-yl)propan-2-yl]carbamoyl}oxy)ethyl]sulfanylsulfonate

Database IDs

• PubChem SID: 164241024
• PubChem CID: 23664324

CALCULATED PROPERTIES

• Acid pKa: -1.4075375
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.40410948
• LogD (pH = 7.4): -0.40412208
• Log P: 1.9722766
• Molar Refractivity: 87.6308 cm^3
• Polarizability: 36.119896 Å^3
• Polar Surface Area: 111.32 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: Na+
• Classification: Derivatives & analogs of Natural Compounds