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

C12H21F3O4S — CID 103147431

IUPAC1-(3-methylsulfonylcyclohexyl)-3-(2,2,2-trifluoroethoxy)propan-1-ol
SMILESCS(=O)(=O)C1CCCC(C(O)CCOCC(F)(F)F)C1
InChIInChI=1S/C12H21F3O4S/c1-20(17,18)10-4-2-3-9(7-10)11(16)5-6-19-8-12(13,14)15/h9-11,16H,2-8H2,1H3
InChIKeySREHWEONHAGMDG-UHFFFAOYSA-N
MW318.36 g/mol
LogP1.92
Rot. Bonds6

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

1-(3-methylsulfonylcyclohexyl)-3-(2,2,2-trifluoroethoxy)propan-1-ol (PubChem CID 103147431) has the molecular formula C12H21F3O4S and a molecular weight of 318.36 g/mol. Its IUPAC name is 1-(3-methylsulfonylcyclohexyl)-3-(2,2,2-trifluoroethoxy)propan-1-ol.

Molecular Properties

Compound Name1-(3-methylsulfonylcyclohexyl)-3-(2,2,2-trifluoroethoxy)propan-1-ol
PubChem CID103147431
Molecular FormulaC12H21F3O4S
Molecular Weight318.36 g/mol
Exact Mass318.11
IUPAC Name1-(3-methylsulfonylcyclohexyl)-3-(2,2,2-trifluoroethoxy)propan-1-ol
SMILESCS(=O)(=O)C1CCCC(C(O)CCOCC(F)(F)F)C1
InChIInChI=1S/C12H21F3O4S/c1-20(17,18)10-4-2-3-9(7-10)11(16)5-6-19-8-12(13,14)15/h9-11,16H,2-8H2,1H3
InChIKeySREHWEONHAGMDG-UHFFFAOYSA-N
XLogP1.92
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.36
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3-methylsulfonylcyclohexyl)-3-(2,2,2-trifluoroethoxy)propan-1-ol?
The IUPAC name of 1-(3-methylsulfonylcyclohexyl)-3-(2,2,2-trifluoroethoxy)propan-1-ol (CID 103147431) is 1-(3-methylsulfonylcyclohexyl)-3-(2,2,2-trifluoroethoxy)propan-1-ol.
What is the SMILES notation for 1-(3-methylsulfonylcyclohexyl)-3-(2,2,2-trifluoroethoxy)propan-1-ol?
The canonical SMILES for 1-(3-methylsulfonylcyclohexyl)-3-(2,2,2-trifluoroethoxy)propan-1-ol 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-ol?
The InChIKey is SREHWEONHAGMDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21F3O4S/c1-20(17,18)10-4-2-3-9(7-10)11(16)5-6-19-8-12(13,14)15/h9-11,16H,2-8H2,1H3.
What are the key properties of 1-(3-methylsulfonylcyclohexyl)-3-(2,2,2-trifluoroethoxy)propan-1-ol?
1-(3-methylsulfonylcyclohexyl)-3-(2,2,2-trifluoroethoxy)propan-1-ol has a molecular weight of 318.36 g/mol, XLogP of 1.92, 6 rotatable bonds, 1 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-ol is sourced from PubChem (CID 103147431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).