2,2,2-trifluoro-1-[(1S,6R)-6-methylsulfonylcyclohex-3-en-1-yl]ethanone

C9H11F3O3S — CID 11311398

IUPAC2,2,2-trifluoro-1-[(1S,6R)-6-methylsulfonylcyclohex-3-en-1-yl]ethanone
SMILESCS(=O)(=O)[C@@H]1CC=CC[C@H]1C(=O)C(F)(F)F
InChIInChI=1S/C9H11F3O3S/c1-16(14,15)7-5-3-2-4-6(7)8(13)9(10,11)12/h2-3,6-7H,4-5H2,1H3/t6-,7-/m1/s1
InChIKeyMLNNAVKQNASZOY-RNFRBKRXSA-N
MW256.25 g/mol
LogP1.50
Rot. Bonds2

About 2,2,2-trifluoro-1-[(1S,6R)-6-methylsulfonylcyclohex-3-en-1-yl]ethanone

2,2,2-trifluoro-1-[(1S,6R)-6-methylsulfonylcyclohex-3-en-1-yl]ethanone (PubChem CID 11311398) has the molecular formula C9H11F3O3S and a molecular weight of 256.25 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-[(1S,6R)-6-methylsulfonylcyclohex-3-en-1-yl]ethanone.

Molecular Properties

Compound Name2,2,2-trifluoro-1-[(1S,6R)-6-methylsulfonylcyclohex-3-en-1-yl]ethanone
PubChem CID11311398
Molecular FormulaC9H11F3O3S
Molecular Weight256.25 g/mol
Exact Mass256.04
IUPAC Name2,2,2-trifluoro-1-[(1S,6R)-6-methylsulfonylcyclohex-3-en-1-yl]ethanone
SMILESCS(=O)(=O)[C@@H]1CC=CC[C@H]1C(=O)C(F)(F)F
InChIInChI=1S/C9H11F3O3S/c1-16(14,15)7-5-3-2-4-6(7)8(13)9(10,11)12/h2-3,6-7H,4-5H2,1H3/t6-,7-/m1/s1
InChIKeyMLNNAVKQNASZOY-RNFRBKRXSA-N
XLogP1.50
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.25
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-1-[(1S,6R)-6-methylsulfonylcyclohex-3-en-1-yl]ethanone?
The IUPAC name of 2,2,2-trifluoro-1-[(1S,6R)-6-methylsulfonylcyclohex-3-en-1-yl]ethanone (CID 11311398) is 2,2,2-trifluoro-1-[(1S,6R)-6-methylsulfonylcyclohex-3-en-1-yl]ethanone.
What is the SMILES notation for 2,2,2-trifluoro-1-[(1S,6R)-6-methylsulfonylcyclohex-3-en-1-yl]ethanone?
The canonical SMILES for 2,2,2-trifluoro-1-[(1S,6R)-6-methylsulfonylcyclohex-3-en-1-yl]ethanone is CS(=O)(=O)[C@@H]1CC=CC[C@H]1C(=O)C(F)(F)F.
What is the InChIKey of 2,2,2-trifluoro-1-[(1S,6R)-6-methylsulfonylcyclohex-3-en-1-yl]ethanone?
The InChIKey is MLNNAVKQNASZOY-RNFRBKRXSA-N. The full InChI is InChI=1S/C9H11F3O3S/c1-16(14,15)7-5-3-2-4-6(7)8(13)9(10,11)12/h2-3,6-7H,4-5H2,1H3/t6-,7-/m1/s1.
What are the key properties of 2,2,2-trifluoro-1-[(1S,6R)-6-methylsulfonylcyclohex-3-en-1-yl]ethanone?
2,2,2-trifluoro-1-[(1S,6R)-6-methylsulfonylcyclohex-3-en-1-yl]ethanone has a molecular weight of 256.25 g/mol, XLogP of 1.50, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-1-[(1S,6R)-6-methylsulfonylcyclohex-3-en-1-yl]ethanone is sourced from PubChem (CID 11311398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).