2-[3-(trifluoromethyl)phenyl]sulfinylcyclohexan-1-one

C13H13F3O2S — CID 115478145

IUPAC2-[3-(trifluoromethyl)phenyl]sulfinylcyclohexan-1-one
SMILESO=C1CCCCC1S(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C13H13F3O2S/c14-13(15,16)9-4-3-5-10(8-9)19(18)12-7-2-1-6-11(12)17/h3-5,8,12H,1-2,6-7H2
InChIKeyRAYMZPJCLKGUQG-UHFFFAOYSA-N
MW290.31 g/mol
LogP3.32
Rot. Bonds2

About 2-[3-(trifluoromethyl)phenyl]sulfinylcyclohexan-1-one

2-[3-(trifluoromethyl)phenyl]sulfinylcyclohexan-1-one (PubChem CID 115478145) has the molecular formula C13H13F3O2S and a molecular weight of 290.31 g/mol. Its IUPAC name is 2-[3-(trifluoromethyl)phenyl]sulfinylcyclohexan-1-one.

Molecular Properties

Compound Name2-[3-(trifluoromethyl)phenyl]sulfinylcyclohexan-1-one
PubChem CID115478145
Molecular FormulaC13H13F3O2S
Molecular Weight290.31 g/mol
Exact Mass290.06
IUPAC Name2-[3-(trifluoromethyl)phenyl]sulfinylcyclohexan-1-one
SMILESO=C1CCCCC1S(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C13H13F3O2S/c14-13(15,16)9-4-3-5-10(8-9)19(18)12-7-2-1-6-11(12)17/h3-5,8,12H,1-2,6-7H2
InChIKeyRAYMZPJCLKGUQG-UHFFFAOYSA-N
XLogP3.32
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.31
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(trifluoromethyl)phenyl]sulfinylcyclohexan-1-one?
The IUPAC name of 2-[3-(trifluoromethyl)phenyl]sulfinylcyclohexan-1-one (CID 115478145) is 2-[3-(trifluoromethyl)phenyl]sulfinylcyclohexan-1-one.
What is the SMILES notation for 2-[3-(trifluoromethyl)phenyl]sulfinylcyclohexan-1-one?
The canonical SMILES for 2-[3-(trifluoromethyl)phenyl]sulfinylcyclohexan-1-one is O=C1CCCCC1S(=O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-[3-(trifluoromethyl)phenyl]sulfinylcyclohexan-1-one?
The InChIKey is RAYMZPJCLKGUQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3O2S/c14-13(15,16)9-4-3-5-10(8-9)19(18)12-7-2-1-6-11(12)17/h3-5,8,12H,1-2,6-7H2.
What are the key properties of 2-[3-(trifluoromethyl)phenyl]sulfinylcyclohexan-1-one?
2-[3-(trifluoromethyl)phenyl]sulfinylcyclohexan-1-one has a molecular weight of 290.31 g/mol, XLogP of 3.32, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(trifluoromethyl)phenyl]sulfinylcyclohexan-1-one is sourced from PubChem (CID 115478145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).