4-methylsulfonyl-1-[2-(trifluoromethyl)cyclohexyl]butan-1-one

C12H19F3O3S — CID 105084236

IUPAC4-methylsulfonyl-1-[2-(trifluoromethyl)cyclohexyl]butan-1-one
SMILESCS(=O)(=O)CCCC(=O)C1CCCCC1C(F)(F)F
InChIInChI=1S/C12H19F3O3S/c1-19(17,18)8-4-7-11(16)9-5-2-3-6-10(9)12(13,14)15/h9-10H,2-8H2,1H3
InChIKeyBIHWQEWTSKAIMX-UHFFFAOYSA-N
MW300.34 g/mol
LogP2.75
Rot. Bonds5

About 4-methylsulfonyl-1-[2-(trifluoromethyl)cyclohexyl]butan-1-one

4-methylsulfonyl-1-[2-(trifluoromethyl)cyclohexyl]butan-1-one (PubChem CID 105084236) has the molecular formula C12H19F3O3S and a molecular weight of 300.34 g/mol. Its IUPAC name is 4-methylsulfonyl-1-[2-(trifluoromethyl)cyclohexyl]butan-1-one.

Molecular Properties

Compound Name4-methylsulfonyl-1-[2-(trifluoromethyl)cyclohexyl]butan-1-one
PubChem CID105084236
Molecular FormulaC12H19F3O3S
Molecular Weight300.34 g/mol
Exact Mass300.10
IUPAC Name4-methylsulfonyl-1-[2-(trifluoromethyl)cyclohexyl]butan-1-one
SMILESCS(=O)(=O)CCCC(=O)C1CCCCC1C(F)(F)F
InChIInChI=1S/C12H19F3O3S/c1-19(17,18)8-4-7-11(16)9-5-2-3-6-10(9)12(13,14)15/h9-10H,2-8H2,1H3
InChIKeyBIHWQEWTSKAIMX-UHFFFAOYSA-N
XLogP2.75
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.34
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-methylsulfonyl-1-[2-(trifluoromethyl)cyclohexyl]butan-1-one?
The IUPAC name of 4-methylsulfonyl-1-[2-(trifluoromethyl)cyclohexyl]butan-1-one (CID 105084236) is 4-methylsulfonyl-1-[2-(trifluoromethyl)cyclohexyl]butan-1-one.
What is the SMILES notation for 4-methylsulfonyl-1-[2-(trifluoromethyl)cyclohexyl]butan-1-one?
The canonical SMILES for 4-methylsulfonyl-1-[2-(trifluoromethyl)cyclohexyl]butan-1-one is CS(=O)(=O)CCCC(=O)C1CCCCC1C(F)(F)F.
What is the InChIKey of 4-methylsulfonyl-1-[2-(trifluoromethyl)cyclohexyl]butan-1-one?
The InChIKey is BIHWQEWTSKAIMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F3O3S/c1-19(17,18)8-4-7-11(16)9-5-2-3-6-10(9)12(13,14)15/h9-10H,2-8H2,1H3.
What are the key properties of 4-methylsulfonyl-1-[2-(trifluoromethyl)cyclohexyl]butan-1-one?
4-methylsulfonyl-1-[2-(trifluoromethyl)cyclohexyl]butan-1-one has a molecular weight of 300.34 g/mol, XLogP of 2.75, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfonyl-1-[2-(trifluoromethyl)cyclohexyl]butan-1-one is sourced from PubChem (CID 105084236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).