1-cyclohexyl-2-(trifluoromethylsulfonyl)ethanone

C9H13F3O3S — CID 135084179

IUPAC1-cyclohexyl-2-(trifluoromethylsulfonyl)ethanone
SMILESO=C(CS(=O)(=O)C(F)(F)F)C1CCCCC1
InChIInChI=1S/C9H13F3O3S/c10-9(11,12)16(14,15)6-8(13)7-4-2-1-3-5-7/h7H,1-6H2
InChIKeySBQFSEPTCDWIAV-UHFFFAOYSA-N
MW258.26 g/mol
LogP2.07
Rot. Bonds3

About 1-cyclohexyl-2-(trifluoromethylsulfonyl)ethanone

1-cyclohexyl-2-(trifluoromethylsulfonyl)ethanone (PubChem CID 135084179) has the molecular formula C9H13F3O3S and a molecular weight of 258.26 g/mol. Its IUPAC name is 1-cyclohexyl-2-(trifluoromethylsulfonyl)ethanone.

Molecular Properties

Compound Name1-cyclohexyl-2-(trifluoromethylsulfonyl)ethanone
PubChem CID135084179
Molecular FormulaC9H13F3O3S
Molecular Weight258.26 g/mol
Exact Mass258.05
IUPAC Name1-cyclohexyl-2-(trifluoromethylsulfonyl)ethanone
SMILESO=C(CS(=O)(=O)C(F)(F)F)C1CCCCC1
InChIInChI=1S/C9H13F3O3S/c10-9(11,12)16(14,15)6-8(13)7-4-2-1-3-5-7/h7H,1-6H2
InChIKeySBQFSEPTCDWIAV-UHFFFAOYSA-N
XLogP2.07
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.26
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-2-(trifluoromethylsulfonyl)ethanone?
The IUPAC name of 1-cyclohexyl-2-(trifluoromethylsulfonyl)ethanone (CID 135084179) is 1-cyclohexyl-2-(trifluoromethylsulfonyl)ethanone.
What is the SMILES notation for 1-cyclohexyl-2-(trifluoromethylsulfonyl)ethanone?
The canonical SMILES for 1-cyclohexyl-2-(trifluoromethylsulfonyl)ethanone is O=C(CS(=O)(=O)C(F)(F)F)C1CCCCC1.
What is the InChIKey of 1-cyclohexyl-2-(trifluoromethylsulfonyl)ethanone?
The InChIKey is SBQFSEPTCDWIAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3O3S/c10-9(11,12)16(14,15)6-8(13)7-4-2-1-3-5-7/h7H,1-6H2.
What are the key properties of 1-cyclohexyl-2-(trifluoromethylsulfonyl)ethanone?
1-cyclohexyl-2-(trifluoromethylsulfonyl)ethanone has a molecular weight of 258.26 g/mol, XLogP of 2.07, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-2-(trifluoromethylsulfonyl)ethanone is sourced from PubChem (CID 135084179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).