6,6,6-trifluoro-2-(3-methylsulfonylcyclohexyl)hexan-2-ol

C13H23F3O3S — CID 116535923

IUPAC6,6,6-trifluoro-2-(3-methylsulfonylcyclohexyl)hexan-2-ol
SMILESCC(O)(CCCC(F)(F)F)C1CCCC(S(C)(=O)=O)C1
InChIInChI=1S/C13H23F3O3S/c1-12(17,7-4-8-13(14,15)16)10-5-3-6-11(9-10)20(2,18)19/h10-11,17H,3-9H2,1-2H3
InChIKeyWHSMFHFVYNDVMU-UHFFFAOYSA-N
MW316.39 g/mol
LogP3.07
Rot. Bonds5

About 6,6,6-trifluoro-2-(3-methylsulfonylcyclohexyl)hexan-2-ol

6,6,6-trifluoro-2-(3-methylsulfonylcyclohexyl)hexan-2-ol (PubChem CID 116535923) has the molecular formula C13H23F3O3S and a molecular weight of 316.39 g/mol. Its IUPAC name is 6,6,6-trifluoro-2-(3-methylsulfonylcyclohexyl)hexan-2-ol.

Molecular Properties

Compound Name6,6,6-trifluoro-2-(3-methylsulfonylcyclohexyl)hexan-2-ol
PubChem CID116535923
Molecular FormulaC13H23F3O3S
Molecular Weight316.39 g/mol
Exact Mass316.13
IUPAC Name6,6,6-trifluoro-2-(3-methylsulfonylcyclohexyl)hexan-2-ol
SMILESCC(O)(CCCC(F)(F)F)C1CCCC(S(C)(=O)=O)C1
InChIInChI=1S/C13H23F3O3S/c1-12(17,7-4-8-13(14,15)16)10-5-3-6-11(9-10)20(2,18)19/h10-11,17H,3-9H2,1-2H3
InChIKeyWHSMFHFVYNDVMU-UHFFFAOYSA-N
XLogP3.07
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.39
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6,6,6-trifluoro-2-(3-methylsulfonylcyclohexyl)hexan-2-ol?
The IUPAC name of 6,6,6-trifluoro-2-(3-methylsulfonylcyclohexyl)hexan-2-ol (CID 116535923) is 6,6,6-trifluoro-2-(3-methylsulfonylcyclohexyl)hexan-2-ol.
What is the SMILES notation for 6,6,6-trifluoro-2-(3-methylsulfonylcyclohexyl)hexan-2-ol?
The canonical SMILES for 6,6,6-trifluoro-2-(3-methylsulfonylcyclohexyl)hexan-2-ol is CC(O)(CCCC(F)(F)F)C1CCCC(S(C)(=O)=O)C1.
What is the InChIKey of 6,6,6-trifluoro-2-(3-methylsulfonylcyclohexyl)hexan-2-ol?
The InChIKey is WHSMFHFVYNDVMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23F3O3S/c1-12(17,7-4-8-13(14,15)16)10-5-3-6-11(9-10)20(2,18)19/h10-11,17H,3-9H2,1-2H3.
What are the key properties of 6,6,6-trifluoro-2-(3-methylsulfonylcyclohexyl)hexan-2-ol?
6,6,6-trifluoro-2-(3-methylsulfonylcyclohexyl)hexan-2-ol has a molecular weight of 316.39 g/mol, XLogP of 3.07, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6,6-trifluoro-2-(3-methylsulfonylcyclohexyl)hexan-2-ol is sourced from PubChem (CID 116535923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).