Molecule ID: 51351684

IUPAC Name: 1-(5,5-dimethyl-2-oxooxolan-3-yl)ethyl 4-nitrobenzenesulfonate

Description: The molecule is a butan-4-olide having a [1-(4-nitrophenylsulfonyl)oxy]ethyl group at the 3-position and two methyl substituents at the 5-position. It is a butan-4-olide, an arenesulfonate ester and a C-nitro compound.

SMILES: CC(OS(=O)(=O)c1ccc([N+](=O)[O-])cc1)C1CC(C)(C)OC1=O

SELFIES: [C][C][Branch2][Ring1][Branch2][O][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][C][C][C][Branch1][C][C][Branch1][C][C][O][C][Ring1][#Branch1][=O]

InChI: InChI=1S/C14H17NO7S/c1-9(12-8-14(2,3)21-13(12)16)22-23(19,20)11-6-4-10(5-7-11)15(17)18/h4-7,9,12H,8H2,1-3H3

Molecular Properties:
- Polar Surface Area: 124.0 Ų
- LogP: 2.1