1-(3,3-difluorocyclohexyl)-4-methylsulfonylbutan-1-ol

C11H20F2O3S — CID 114215701

IUPAC1-(3,3-difluorocyclohexyl)-4-methylsulfonylbutan-1-ol
SMILESCS(=O)(=O)CCCC(O)C1CCCC(F)(F)C1
InChIInChI=1S/C11H20F2O3S/c1-17(15,16)7-3-5-10(14)9-4-2-6-11(12,13)8-9/h9-10,14H,2-8H2,1H3
InChIKeyIYZURDNXWWHXLM-UHFFFAOYSA-N
MW270.34 g/mol
LogP2.00
Rot. Bonds5

About 1-(3,3-difluorocyclohexyl)-4-methylsulfonylbutan-1-ol

1-(3,3-difluorocyclohexyl)-4-methylsulfonylbutan-1-ol (PubChem CID 114215701) has the molecular formula C11H20F2O3S and a molecular weight of 270.34 g/mol. Its IUPAC name is 1-(3,3-difluorocyclohexyl)-4-methylsulfonylbutan-1-ol.

Molecular Properties

Compound Name1-(3,3-difluorocyclohexyl)-4-methylsulfonylbutan-1-ol
PubChem CID114215701
Molecular FormulaC11H20F2O3S
Molecular Weight270.34 g/mol
Exact Mass270.11
IUPAC Name1-(3,3-difluorocyclohexyl)-4-methylsulfonylbutan-1-ol
SMILESCS(=O)(=O)CCCC(O)C1CCCC(F)(F)C1
InChIInChI=1S/C11H20F2O3S/c1-17(15,16)7-3-5-10(14)9-4-2-6-11(12,13)8-9/h9-10,14H,2-8H2,1H3
InChIKeyIYZURDNXWWHXLM-UHFFFAOYSA-N
XLogP2.00
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.34
LogP ≤ 52.00
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
(2R)-8-(4,4,4-trifluorobutylsulfonyl)octan-2-ol
CID 161050588
(2S)-8-(4,4,4-trifluorobutylsulfonyl)octan-2-ol
CID 161050589
trans-(1R,2R)-5-(difluoromethylsulfonyl)-2-methylcyclohexan-1-ol
CID 177300255
1-Cyclohexyl-2-methylsulfanyl-2-methylsulfinylethanol
CID 135080524
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
3-(2,2-Difluoroethoxy)-1-(3-methylsulfonylcyclohexyl)propan-1-ol
CID 103147710
1-(3-Methylsulfonylcyclohexyl)-2-(2,2,2-trifluoroethoxy)ethanol
CID 103216985

Frequently Asked Questions

What is the IUPAC name of 1-(3,3-difluorocyclohexyl)-4-methylsulfonylbutan-1-ol?
The IUPAC name of 1-(3,3-difluorocyclohexyl)-4-methylsulfonylbutan-1-ol (CID 114215701) is 1-(3,3-difluorocyclohexyl)-4-methylsulfonylbutan-1-ol.
What is the SMILES notation for 1-(3,3-difluorocyclohexyl)-4-methylsulfonylbutan-1-ol?
The canonical SMILES for 1-(3,3-difluorocyclohexyl)-4-methylsulfonylbutan-1-ol is CS(=O)(=O)CCCC(O)C1CCCC(F)(F)C1.
What is the InChIKey of 1-(3,3-difluorocyclohexyl)-4-methylsulfonylbutan-1-ol?
The InChIKey is IYZURDNXWWHXLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20F2O3S/c1-17(15,16)7-3-5-10(14)9-4-2-6-11(12,13)8-9/h9-10,14H,2-8H2,1H3.
What are the key properties of 1-(3,3-difluorocyclohexyl)-4-methylsulfonylbutan-1-ol?
1-(3,3-difluorocyclohexyl)-4-methylsulfonylbutan-1-ol has a molecular weight of 270.34 g/mol, XLogP of 2.00, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3-difluorocyclohexyl)-4-methylsulfonylbutan-1-ol is sourced from PubChem (CID 114215701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).