5-(morpholine-4-sulfonyl)-2,3-dihydro-1H-indole

• ChemBase ID: 18703
• Molecular Formular: C12H16N2O3S
• Molecular Mass: 268.33204
• Monoisotopic Mass: 268.08816338
• SMILES: S(=O)(=O)(N1CCOCC1)c1cc2c(NCC2)cc1
• Canonical SMILES: O=S(=O)(c1ccc2c(c1)CCN2)N1CCOCC1
• InChI: InChI=1S/C12H16N2O3S/c15-18(16,14-5-7-17-8-6-14)11-1-2-12-10(9-11)3-4-13-12/h1-2,9,13H,3-8H2
• InChIKey: JZVUZORSHCTUTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(morpholine-4-sulfonyl)-2,3-dihydro-1H-indole
• IUPAC Traditional name: 5-(morpholine-4-sulfonyl)-2,3-dihydro-1H-indole
• Synonyms: 5-(morpholin-4-ylsulfonyl)indoline; 5-(Morpholine-4-sulfonyl)-2,3-dihydro-1H-indole

Database IDs

• CAS Number: 874594-02-2
• MDL Number: MFCD07687992
• PubChem SID: 160982010
• PubChem CID: 6486016

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.31991643
• LogD (pH = 7.4): 0.32078382
• Log P: 0.3207949
• Molar Refractivity: 70.5872 cm^3
• Polarizability: 26.99015 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 174 - 176°C
• Hydrophobicity(logP): 1.457

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%