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

C11H20F2O3S — CID 105082591

IUPAC1-(4,4-difluorocyclohexyl)-4-methylsulfonylbutan-1-ol
SMILESCS(=O)(=O)CCCC(O)C1CCC(F)(F)CC1
InChIInChI=1S/C11H20F2O3S/c1-17(15,16)8-2-3-10(14)9-4-6-11(12,13)7-5-9/h9-10,14H,2-8H2,1H3
InChIKeyQYHPYDUNYFDVBY-UHFFFAOYSA-N
MW270.34 g/mol
LogP2.00
Rot. Bonds5

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

1-(4,4-difluorocyclohexyl)-4-methylsulfonylbutan-1-ol (PubChem CID 105082591) has the molecular formula C11H20F2O3S and a molecular weight of 270.34 g/mol. Its IUPAC name is 1-(4,4-difluorocyclohexyl)-4-methylsulfonylbutan-1-ol.

Molecular Properties

Compound Name1-(4,4-difluorocyclohexyl)-4-methylsulfonylbutan-1-ol
PubChem CID105082591
Molecular FormulaC11H20F2O3S
Molecular Weight270.34 g/mol
Exact Mass270.11
IUPAC Name1-(4,4-difluorocyclohexyl)-4-methylsulfonylbutan-1-ol
SMILESCS(=O)(=O)CCCC(O)C1CCC(F)(F)CC1
InChIInChI=1S/C11H20F2O3S/c1-17(15,16)8-2-3-10(14)9-4-6-11(12,13)7-5-9/h9-10,14H,2-8H2,1H3
InChIKeyQYHPYDUNYFDVBY-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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Frequently Asked Questions

What is the IUPAC name of 1-(4,4-difluorocyclohexyl)-4-methylsulfonylbutan-1-ol?
The IUPAC name of 1-(4,4-difluorocyclohexyl)-4-methylsulfonylbutan-1-ol (CID 105082591) is 1-(4,4-difluorocyclohexyl)-4-methylsulfonylbutan-1-ol.
What is the SMILES notation for 1-(4,4-difluorocyclohexyl)-4-methylsulfonylbutan-1-ol?
The canonical SMILES for 1-(4,4-difluorocyclohexyl)-4-methylsulfonylbutan-1-ol is CS(=O)(=O)CCCC(O)C1CCC(F)(F)CC1.
What is the InChIKey of 1-(4,4-difluorocyclohexyl)-4-methylsulfonylbutan-1-ol?
The InChIKey is QYHPYDUNYFDVBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20F2O3S/c1-17(15,16)8-2-3-10(14)9-4-6-11(12,13)7-5-9/h9-10,14H,2-8H2,1H3.
What are the key properties of 1-(4,4-difluorocyclohexyl)-4-methylsulfonylbutan-1-ol?
1-(4,4-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-(4,4-difluorocyclohexyl)-4-methylsulfonylbutan-1-ol is sourced from PubChem (CID 105082591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).