4-methylsulfonyl-1-[4-(trifluoromethyl)cyclohexyl]butan-1-ol

C12H21F3O3S — CID 105082645

IUPAC4-methylsulfonyl-1-[4-(trifluoromethyl)cyclohexyl]butan-1-ol
SMILESCS(=O)(=O)CCCC(O)C1CCC(C(F)(F)F)CC1
InChIInChI=1S/C12H21F3O3S/c1-19(17,18)8-2-3-11(16)9-4-6-10(7-5-9)12(13,14)15/h9-11,16H,2-8H2,1H3
InChIKeyXOYBKGBOEYRYHO-UHFFFAOYSA-N
MW302.36 g/mol
LogP2.54
Rot. Bonds5

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

4-methylsulfonyl-1-[4-(trifluoromethyl)cyclohexyl]butan-1-ol (PubChem CID 105082645) has the molecular formula C12H21F3O3S and a molecular weight of 302.36 g/mol. Its IUPAC name is 4-methylsulfonyl-1-[4-(trifluoromethyl)cyclohexyl]butan-1-ol.

Molecular Properties

Compound Name4-methylsulfonyl-1-[4-(trifluoromethyl)cyclohexyl]butan-1-ol
PubChem CID105082645
Molecular FormulaC12H21F3O3S
Molecular Weight302.36 g/mol
Exact Mass302.12
IUPAC Name4-methylsulfonyl-1-[4-(trifluoromethyl)cyclohexyl]butan-1-ol
SMILESCS(=O)(=O)CCCC(O)C1CCC(C(F)(F)F)CC1
InChIInChI=1S/C12H21F3O3S/c1-19(17,18)8-2-3-11(16)9-4-6-10(7-5-9)12(13,14)15/h9-11,16H,2-8H2,1H3
InChIKeyXOYBKGBOEYRYHO-UHFFFAOYSA-N
XLogP2.54
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.36
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[4-(3,3-Difluorobutylsulfonylmethyl)cyclohexyl]methanol
CID 59378323
[4-(3,3,3-Trifluoropropylsulfonylmethyl)cyclohexyl]methanol
CID 67249606
trans-(1R,2R)-5-(difluoromethylsulfonyl)-2-methylcyclohexan-1-ol
CID 177300255
1-(3-Methylsulfonylpropyl)-3-(trifluoromethyl)cyclohexan-1-ol
CID 65153648
1-(3-Methylsulfonylpropyl)-4-(trifluoromethyl)cyclohexan-1-ol
CID 65153751
1-(2-Methylsulfonylethyl)-3-(trifluoromethyl)cyclohexan-1-ol
CID 65153754
1-(2-Methylsulfonylethyl)-4-(trifluoromethyl)cyclohexan-1-ol
CID 65153859
1-(3-Ethylsulfonylpropyl)-4-(trifluoromethyl)cyclohexan-1-ol
CID 65153861
3,3,3-Trifluoro-1-(3-methylsulfonylcyclohexyl)propan-1-ol
CID 80060553
2,2,2-Trifluoro-1-(3-methylsulfonylcyclohexyl)ethanol
CID 80061029
4,4,4-Trifluoro-1-(3-methylsulfonylcyclohexyl)butan-1-ol
CID 80063240
1-(3-Methylsulfonylcyclohexyl)-3-(2,2,2-trifluoroethoxy)propan-1-ol
CID 103147431

Frequently Asked Questions

What is the IUPAC name of 4-methylsulfonyl-1-[4-(trifluoromethyl)cyclohexyl]butan-1-ol?
The IUPAC name of 4-methylsulfonyl-1-[4-(trifluoromethyl)cyclohexyl]butan-1-ol (CID 105082645) is 4-methylsulfonyl-1-[4-(trifluoromethyl)cyclohexyl]butan-1-ol.
What is the SMILES notation for 4-methylsulfonyl-1-[4-(trifluoromethyl)cyclohexyl]butan-1-ol?
The canonical SMILES for 4-methylsulfonyl-1-[4-(trifluoromethyl)cyclohexyl]butan-1-ol is CS(=O)(=O)CCCC(O)C1CCC(C(F)(F)F)CC1.
What is the InChIKey of 4-methylsulfonyl-1-[4-(trifluoromethyl)cyclohexyl]butan-1-ol?
The InChIKey is XOYBKGBOEYRYHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21F3O3S/c1-19(17,18)8-2-3-11(16)9-4-6-10(7-5-9)12(13,14)15/h9-11,16H,2-8H2,1H3.
What are the key properties of 4-methylsulfonyl-1-[4-(trifluoromethyl)cyclohexyl]butan-1-ol?
4-methylsulfonyl-1-[4-(trifluoromethyl)cyclohexyl]butan-1-ol has a molecular weight of 302.36 g/mol, XLogP of 2.54, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfonyl-1-[4-(trifluoromethyl)cyclohexyl]butan-1-ol is sourced from PubChem (CID 105082645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).