3-[4-(2,2-difluoroethylsulfonyl)phenyl]-2-ethyl-2-methylcyclobutan-1-ol

C15H20F2O3S — CID 81415017

IUPAC3-[4-(2,2-difluoroethylsulfonyl)phenyl]-2-ethyl-2-methylcyclobutan-1-ol
SMILESCCC1(C)C(O)CC1c1ccc(S(=O)(=O)CC(F)F)cc1
InChIInChI=1S/C15H20F2O3S/c1-3-15(2)12(8-13(15)18)10-4-6-11(7-5-10)21(19,20)9-14(16)17/h4-7,12-14,18H,3,8-9H2,1-2H3
InChIKeyZWFCKXDMYVXEJC-UHFFFAOYSA-N
MW318.39 g/mol
LogP2.99
Rot. Bonds5

About 3-[4-(2,2-difluoroethylsulfonyl)phenyl]-2-ethyl-2-methylcyclobutan-1-ol

3-[4-(2,2-difluoroethylsulfonyl)phenyl]-2-ethyl-2-methylcyclobutan-1-ol (PubChem CID 81415017) has the molecular formula C15H20F2O3S and a molecular weight of 318.39 g/mol. Its IUPAC name is 3-[4-(2,2-difluoroethylsulfonyl)phenyl]-2-ethyl-2-methylcyclobutan-1-ol.

Molecular Properties

Compound Name3-[4-(2,2-difluoroethylsulfonyl)phenyl]-2-ethyl-2-methylcyclobutan-1-ol
PubChem CID81415017
Molecular FormulaC15H20F2O3S
Molecular Weight318.39 g/mol
Exact Mass318.11
IUPAC Name3-[4-(2,2-difluoroethylsulfonyl)phenyl]-2-ethyl-2-methylcyclobutan-1-ol
SMILESCCC1(C)C(O)CC1c1ccc(S(=O)(=O)CC(F)F)cc1
InChIInChI=1S/C15H20F2O3S/c1-3-15(2)12(8-13(15)18)10-4-6-11(7-5-10)21(19,20)9-14(16)17/h4-7,12-14,18H,3,8-9H2,1-2H3
InChIKeyZWFCKXDMYVXEJC-UHFFFAOYSA-N
XLogP2.99
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.39
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(2,2-difluoroethylsulfonyl)phenyl]-2-ethyl-2-methylcyclobutan-1-ol?
The IUPAC name of 3-[4-(2,2-difluoroethylsulfonyl)phenyl]-2-ethyl-2-methylcyclobutan-1-ol (CID 81415017) is 3-[4-(2,2-difluoroethylsulfonyl)phenyl]-2-ethyl-2-methylcyclobutan-1-ol.
What is the SMILES notation for 3-[4-(2,2-difluoroethylsulfonyl)phenyl]-2-ethyl-2-methylcyclobutan-1-ol?
The canonical SMILES for 3-[4-(2,2-difluoroethylsulfonyl)phenyl]-2-ethyl-2-methylcyclobutan-1-ol is CCC1(C)C(O)CC1c1ccc(S(=O)(=O)CC(F)F)cc1.
What is the InChIKey of 3-[4-(2,2-difluoroethylsulfonyl)phenyl]-2-ethyl-2-methylcyclobutan-1-ol?
The InChIKey is ZWFCKXDMYVXEJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F2O3S/c1-3-15(2)12(8-13(15)18)10-4-6-11(7-5-10)21(19,20)9-14(16)17/h4-7,12-14,18H,3,8-9H2,1-2H3.
What are the key properties of 3-[4-(2,2-difluoroethylsulfonyl)phenyl]-2-ethyl-2-methylcyclobutan-1-ol?
3-[4-(2,2-difluoroethylsulfonyl)phenyl]-2-ethyl-2-methylcyclobutan-1-ol has a molecular weight of 318.39 g/mol, XLogP of 2.99, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2,2-difluoroethylsulfonyl)phenyl]-2-ethyl-2-methylcyclobutan-1-ol is sourced from PubChem (CID 81415017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).