4-(benzenesulfonylmethyl)-1-hydroxy-7a-methyl-2,3,3a,4,6,7-hexahydro-1H-inden-5-one

C17H22O4S — CID 21442603

IUPAC4-(benzenesulfonylmethyl)-1-hydroxy-7a-methyl-2,3,3a,4,6,7-hexahydro-1H-inden-5-one
SMILESCC12CCC(=O)C(CS(=O)(=O)c3ccccc3)C1CCC2O
InChIInChI=1S/C17H22O4S/c1-17-10-9-15(18)13(14(17)7-8-16(17)19)11-22(20,21)12-5-3-2-4-6-12/h2-6,13-14,16,19H,7-11H2,1H3
InChIKeyDJRXYQBMDZMLOV-UHFFFAOYSA-N
MW322.43 g/mol
LogP2.22
Rot. Bonds3

About 4-(benzenesulfonylmethyl)-1-hydroxy-7a-methyl-2,3,3a,4,6,7-hexahydro-1H-inden-5-one

4-(benzenesulfonylmethyl)-1-hydroxy-7a-methyl-2,3,3a,4,6,7-hexahydro-1H-inden-5-one (PubChem CID 21442603) has the molecular formula C17H22O4S and a molecular weight of 322.43 g/mol. Its IUPAC name is 4-(benzenesulfonylmethyl)-1-hydroxy-7a-methyl-2,3,3a,4,6,7-hexahydro-1H-inden-5-one.

Molecular Properties

Compound Name4-(benzenesulfonylmethyl)-1-hydroxy-7a-methyl-2,3,3a,4,6,7-hexahydro-1H-inden-5-one
PubChem CID21442603
Molecular FormulaC17H22O4S
Molecular Weight322.43 g/mol
Exact Mass322.12
IUPAC Name4-(benzenesulfonylmethyl)-1-hydroxy-7a-methyl-2,3,3a,4,6,7-hexahydro-1H-inden-5-one
SMILESCC12CCC(=O)C(CS(=O)(=O)c3ccccc3)C1CCC2O
InChIInChI=1S/C17H22O4S/c1-17-10-9-15(18)13(14(17)7-8-16(17)19)11-22(20,21)12-5-3-2-4-6-12/h2-6,13-14,16,19H,7-11H2,1H3
InChIKeyDJRXYQBMDZMLOV-UHFFFAOYSA-N
XLogP2.22
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.43
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(benzenesulfonylmethyl)-1-hydroxy-7a-methyl-2,3,3a,4,6,7-hexahydro-1H-inden-5-one?
The IUPAC name of 4-(benzenesulfonylmethyl)-1-hydroxy-7a-methyl-2,3,3a,4,6,7-hexahydro-1H-inden-5-one (CID 21442603) is 4-(benzenesulfonylmethyl)-1-hydroxy-7a-methyl-2,3,3a,4,6,7-hexahydro-1H-inden-5-one.
What is the SMILES notation for 4-(benzenesulfonylmethyl)-1-hydroxy-7a-methyl-2,3,3a,4,6,7-hexahydro-1H-inden-5-one?
The canonical SMILES for 4-(benzenesulfonylmethyl)-1-hydroxy-7a-methyl-2,3,3a,4,6,7-hexahydro-1H-inden-5-one is CC12CCC(=O)C(CS(=O)(=O)c3ccccc3)C1CCC2O.
What is the InChIKey of 4-(benzenesulfonylmethyl)-1-hydroxy-7a-methyl-2,3,3a,4,6,7-hexahydro-1H-inden-5-one?
The InChIKey is DJRXYQBMDZMLOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22O4S/c1-17-10-9-15(18)13(14(17)7-8-16(17)19)11-22(20,21)12-5-3-2-4-6-12/h2-6,13-14,16,19H,7-11H2,1H3.
What are the key properties of 4-(benzenesulfonylmethyl)-1-hydroxy-7a-methyl-2,3,3a,4,6,7-hexahydro-1H-inden-5-one?
4-(benzenesulfonylmethyl)-1-hydroxy-7a-methyl-2,3,3a,4,6,7-hexahydro-1H-inden-5-one has a molecular weight of 322.43 g/mol, XLogP of 2.22, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzenesulfonylmethyl)-1-hydroxy-7a-methyl-2,3,3a,4,6,7-hexahydro-1H-inden-5-one is sourced from PubChem (CID 21442603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).