(3aS,4S,7aR)-4-(benzenesulfonyl)-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-one

C16H20O3S — CID 100974761

IUPAC(3aS,4S,7aR)-4-(benzenesulfonyl)-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-one
SMILESC[C@@]12CCC[C@H](S(=O)(=O)c3ccccc3)[C@H]1CCC2=O
InChIInChI=1S/C16H20O3S/c1-16-11-5-8-14(13(16)9-10-15(16)17)20(18,19)12-6-3-2-4-7-12/h2-4,6-7,13-14H,5,8-11H2,1H3/t13-,14+,16-/m1/s1
InChIKeyVFMUWARKRABSIW-IJEWVQPXSA-N
MW292.40 g/mol
LogP3.00
Rot. Bonds2

About (3aS,4S,7aR)-4-(benzenesulfonyl)-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-one

(3aS,4S,7aR)-4-(benzenesulfonyl)-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-one (PubChem CID 100974761) has the molecular formula C16H20O3S and a molecular weight of 292.40 g/mol. Its IUPAC name is (3aS,4S,7aR)-4-(benzenesulfonyl)-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-one.

Molecular Properties

Compound Name(3aS,4S,7aR)-4-(benzenesulfonyl)-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-one
PubChem CID100974761
Molecular FormulaC16H20O3S
Molecular Weight292.40 g/mol
Exact Mass292.11
IUPAC Name(3aS,4S,7aR)-4-(benzenesulfonyl)-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-one
SMILESC[C@@]12CCC[C@H](S(=O)(=O)c3ccccc3)[C@H]1CCC2=O
InChIInChI=1S/C16H20O3S/c1-16-11-5-8-14(13(16)9-10-15(16)17)20(18,19)12-6-3-2-4-7-12/h2-4,6-7,13-14H,5,8-11H2,1H3/t13-,14+,16-/m1/s1
InChIKeyVFMUWARKRABSIW-IJEWVQPXSA-N
XLogP3.00
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.40
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3aS,4S,7aR)-4-(benzenesulfonyl)-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-one?
The IUPAC name of (3aS,4S,7aR)-4-(benzenesulfonyl)-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-one (CID 100974761) is (3aS,4S,7aR)-4-(benzenesulfonyl)-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-one.
What is the SMILES notation for (3aS,4S,7aR)-4-(benzenesulfonyl)-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-one?
The canonical SMILES for (3aS,4S,7aR)-4-(benzenesulfonyl)-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-one is C[C@@]12CCC[C@H](S(=O)(=O)c3ccccc3)[C@H]1CCC2=O.
What is the InChIKey of (3aS,4S,7aR)-4-(benzenesulfonyl)-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-one?
The InChIKey is VFMUWARKRABSIW-IJEWVQPXSA-N. The full InChI is InChI=1S/C16H20O3S/c1-16-11-5-8-14(13(16)9-10-15(16)17)20(18,19)12-6-3-2-4-7-12/h2-4,6-7,13-14H,5,8-11H2,1H3/t13-,14+,16-/m1/s1.
What are the key properties of (3aS,4S,7aR)-4-(benzenesulfonyl)-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-one?
(3aS,4S,7aR)-4-(benzenesulfonyl)-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-one has a molecular weight of 292.40 g/mol, XLogP of 3.00, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4S,7aR)-4-(benzenesulfonyl)-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-one is sourced from PubChem (CID 100974761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).