1-(3-methylsulfonylcyclohexyl)-3-(2,2,2-trifluoroethoxy)propan-1-one

C12H19F3O4S — CID 103146906

IUPAC1-(3-methylsulfonylcyclohexyl)-3-(2,2,2-trifluoroethoxy)propan-1-one
SMILESCS(=O)(=O)C1CCCC(C(=O)CCOCC(F)(F)F)C1
InChIInChI=1S/C12H19F3O4S/c1-20(17,18)10-4-2-3-9(7-10)11(16)5-6-19-8-12(13,14)15/h9-10H,2-8H2,1H3
InChIKeyQZPITSDTVXUPBM-UHFFFAOYSA-N
MW316.34 g/mol
LogP2.13
Rot. Bonds6

About 1-(3-methylsulfonylcyclohexyl)-3-(2,2,2-trifluoroethoxy)propan-1-one

1-(3-methylsulfonylcyclohexyl)-3-(2,2,2-trifluoroethoxy)propan-1-one (PubChem CID 103146906) has the molecular formula C12H19F3O4S and a molecular weight of 316.34 g/mol. Its IUPAC name is 1-(3-methylsulfonylcyclohexyl)-3-(2,2,2-trifluoroethoxy)propan-1-one.

Molecular Properties

Compound Name1-(3-methylsulfonylcyclohexyl)-3-(2,2,2-trifluoroethoxy)propan-1-one
PubChem CID103146906
Molecular FormulaC12H19F3O4S
Molecular Weight316.34 g/mol
Exact Mass316.10
IUPAC Name1-(3-methylsulfonylcyclohexyl)-3-(2,2,2-trifluoroethoxy)propan-1-one
SMILESCS(=O)(=O)C1CCCC(C(=O)CCOCC(F)(F)F)C1
InChIInChI=1S/C12H19F3O4S/c1-20(17,18)10-4-2-3-9(7-10)11(16)5-6-19-8-12(13,14)15/h9-10H,2-8H2,1H3
InChIKeyQZPITSDTVXUPBM-UHFFFAOYSA-N
XLogP2.13
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.34
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(3-methylsulfonylcyclohexyl)-3-(propan-2-ylamino)propan-1-one
CID 116556398
3-(dimethylamino)-1-(3-methylsulfonylcyclohexyl)propan-1-one
CID 115345834
2-amino-1-(3-methylsulfonylcyclohexyl)ethanone
CID 116548386
2-cyclohexyl-1-(3-methylsulfonylcyclohexyl)ethanone
CID 115786048
3-(2-methylphenyl)-1-(3-methylsulfonylcyclohexyl)propan-1-one
CID 105117697
1-(2-ethylcyclohexyl)-3-(2,2,2-trifluoroethoxy)propan-1-one
CID 103146799
2-amino-2-cyclopropyl-1-(3-methylsulfonylcyclohexyl)propan-1-one
CID 116558440
2-hydroxy-1-(3-methylsulfonylcyclohexyl)butan-1-one
CID 103452895
3-methyl-1-(3-methylsulfonylcyclohexyl)but-2-en-1-one
CID 103455460
2-amino-1-(3-methylsulfonylcyclohexyl)propan-1-one
CID 116551695
2-amino-1-(3-methylsulfonylcyclohexyl)butan-1-one
CID 116583967
2-(2,2,2-trifluoroethoxy)ethyl (2S)-1-methylsulfonylpiperidine-2-carboxylate
CID 95313558

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylsulfonylcyclohexyl)-3-(2,2,2-trifluoroethoxy)propan-1-one?
The IUPAC name of 1-(3-methylsulfonylcyclohexyl)-3-(2,2,2-trifluoroethoxy)propan-1-one (CID 103146906) is 1-(3-methylsulfonylcyclohexyl)-3-(2,2,2-trifluoroethoxy)propan-1-one.
What is the SMILES notation for 1-(3-methylsulfonylcyclohexyl)-3-(2,2,2-trifluoroethoxy)propan-1-one?
The canonical SMILES for 1-(3-methylsulfonylcyclohexyl)-3-(2,2,2-trifluoroethoxy)propan-1-one is CS(=O)(=O)C1CCCC(C(=O)CCOCC(F)(F)F)C1.
What is the InChIKey of 1-(3-methylsulfonylcyclohexyl)-3-(2,2,2-trifluoroethoxy)propan-1-one?
The InChIKey is QZPITSDTVXUPBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F3O4S/c1-20(17,18)10-4-2-3-9(7-10)11(16)5-6-19-8-12(13,14)15/h9-10H,2-8H2,1H3.
What are the key properties of 1-(3-methylsulfonylcyclohexyl)-3-(2,2,2-trifluoroethoxy)propan-1-one?
1-(3-methylsulfonylcyclohexyl)-3-(2,2,2-trifluoroethoxy)propan-1-one has a molecular weight of 316.34 g/mol, XLogP of 2.13, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylsulfonylcyclohexyl)-3-(2,2,2-trifluoroethoxy)propan-1-one is sourced from PubChem (CID 103146906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).