Molecule ID: 45266881

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

Description: The molecule is a butan-4-olide having a (4-nitrophenylsulfonyloxy)methyl 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: CC1(C)CC(COS(=O)(=O)c2ccc([N+](=O)[O-])cc2)C(=O)O1

SELFIES: [C][C][Branch1][C][C][C][C][Branch2][Ring1][=Branch2][C][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][=Branch1][C][=O][O][Ring2][Ring1][Branch1]

InChI: InChI=1S/C13H15NO7S/c1-13(2)7-9(12(15)21-13)8-20-22(18,19)11-5-3-10(4-6-11)14(16)17/h3-6,9H,7-8H2,1-2H3

Molecular Properties:
- Polar Surface Area: 124.0 Ų
- LogP: 1.6