[4-(benzenesulfonylmethyl)-7-methyl-5-oxo-1,2,3,6,7,7a-hexahydroinden-1-yl] acetate

C19H22O5S — CID 21408112

IUPAC[4-(benzenesulfonylmethyl)-7-methyl-5-oxo-1,2,3,6,7,7a-hexahydroinden-1-yl] acetate
SMILESCC(=O)OC1CCC2=C(CS(=O)(=O)c3ccccc3)C(=O)CC(C)C21
InChIInChI=1S/C19H22O5S/c1-12-10-17(21)16(11-25(22,23)14-6-4-3-5-7-14)15-8-9-18(19(12)15)24-13(2)20/h3-7,12,18-19H,8-11H2,1-2H3
InChIKeyXOKQWCCORAULLW-UHFFFAOYSA-N
MW362.45 g/mol
LogP2.71
Rot. Bonds4

About [4-(benzenesulfonylmethyl)-7-methyl-5-oxo-1,2,3,6,7,7a-hexahydroinden-1-yl] acetate

[4-(benzenesulfonylmethyl)-7-methyl-5-oxo-1,2,3,6,7,7a-hexahydroinden-1-yl] acetate (PubChem CID 21408112) has the molecular formula C19H22O5S and a molecular weight of 362.45 g/mol. Its IUPAC name is [4-(benzenesulfonylmethyl)-7-methyl-5-oxo-1,2,3,6,7,7a-hexahydroinden-1-yl] acetate.

Molecular Properties

Compound Name[4-(benzenesulfonylmethyl)-7-methyl-5-oxo-1,2,3,6,7,7a-hexahydroinden-1-yl] acetate
PubChem CID21408112
Molecular FormulaC19H22O5S
Molecular Weight362.45 g/mol
Exact Mass362.12
IUPAC Name[4-(benzenesulfonylmethyl)-7-methyl-5-oxo-1,2,3,6,7,7a-hexahydroinden-1-yl] acetate
SMILESCC(=O)OC1CCC2=C(CS(=O)(=O)c3ccccc3)C(=O)CC(C)C21
InChIInChI=1S/C19H22O5S/c1-12-10-17(21)16(11-25(22,23)14-6-4-3-5-7-14)15-8-9-18(19(12)15)24-13(2)20/h3-7,12,18-19H,8-11H2,1-2H3
InChIKeyXOKQWCCORAULLW-UHFFFAOYSA-N
XLogP2.71
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.45
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [4-(benzenesulfonylmethyl)-7-methyl-5-oxo-1,2,3,6,7,7a-hexahydroinden-1-yl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [4-(benzenesulfonylmethyl)-7-methyl-5-oxo-1,2,3,6,7,7a-hexahydroinden-1-yl] acetate?
The IUPAC name of [4-(benzenesulfonylmethyl)-7-methyl-5-oxo-1,2,3,6,7,7a-hexahydroinden-1-yl] acetate (CID 21408112) is [4-(benzenesulfonylmethyl)-7-methyl-5-oxo-1,2,3,6,7,7a-hexahydroinden-1-yl] acetate.
What is the SMILES notation for [4-(benzenesulfonylmethyl)-7-methyl-5-oxo-1,2,3,6,7,7a-hexahydroinden-1-yl] acetate?
The canonical SMILES for [4-(benzenesulfonylmethyl)-7-methyl-5-oxo-1,2,3,6,7,7a-hexahydroinden-1-yl] acetate is CC(=O)OC1CCC2=C(CS(=O)(=O)c3ccccc3)C(=O)CC(C)C21.
What is the InChIKey of [4-(benzenesulfonylmethyl)-7-methyl-5-oxo-1,2,3,6,7,7a-hexahydroinden-1-yl] acetate?
The InChIKey is XOKQWCCORAULLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22O5S/c1-12-10-17(21)16(11-25(22,23)14-6-4-3-5-7-14)15-8-9-18(19(12)15)24-13(2)20/h3-7,12,18-19H,8-11H2,1-2H3.
What are the key properties of [4-(benzenesulfonylmethyl)-7-methyl-5-oxo-1,2,3,6,7,7a-hexahydroinden-1-yl] acetate?
[4-(benzenesulfonylmethyl)-7-methyl-5-oxo-1,2,3,6,7,7a-hexahydroinden-1-yl] acetate has a molecular weight of 362.45 g/mol, XLogP of 2.71, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(benzenesulfonylmethyl)-7-methyl-5-oxo-1,2,3,6,7,7a-hexahydroinden-1-yl] acetate is sourced from PubChem (CID 21408112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).