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

C14H18F2O3S — CID 81416213

IUPAC3-[4-(2,2-difluoroethylsulfonyl)phenyl]-2,2-dimethylcyclobutan-1-ol
SMILESCC1(C)C(O)CC1c1ccc(S(=O)(=O)CC(F)F)cc1
InChIInChI=1S/C14H18F2O3S/c1-14(2)11(7-12(14)17)9-3-5-10(6-4-9)20(18,19)8-13(15)16/h3-6,11-13,17H,7-8H2,1-2H3
InChIKeySUVIMGIIUZHUOV-UHFFFAOYSA-N
MW304.36 g/mol
LogP2.60
Rot. Bonds4

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

3-[4-(2,2-difluoroethylsulfonyl)phenyl]-2,2-dimethylcyclobutan-1-ol (PubChem CID 81416213) has the molecular formula C14H18F2O3S and a molecular weight of 304.36 g/mol. Its IUPAC name is 3-[4-(2,2-difluoroethylsulfonyl)phenyl]-2,2-dimethylcyclobutan-1-ol.

Molecular Properties

Compound Name3-[4-(2,2-difluoroethylsulfonyl)phenyl]-2,2-dimethylcyclobutan-1-ol
PubChem CID81416213
Molecular FormulaC14H18F2O3S
Molecular Weight304.36 g/mol
Exact Mass304.09
IUPAC Name3-[4-(2,2-difluoroethylsulfonyl)phenyl]-2,2-dimethylcyclobutan-1-ol
SMILESCC1(C)C(O)CC1c1ccc(S(=O)(=O)CC(F)F)cc1
InChIInChI=1S/C14H18F2O3S/c1-14(2)11(7-12(14)17)9-3-5-10(6-4-9)20(18,19)8-13(15)16/h3-6,11-13,17H,7-8H2,1-2H3
InChIKeySUVIMGIIUZHUOV-UHFFFAOYSA-N
XLogP2.60
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.36
LogP ≤ 52.60
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]-2,2-dimethylcyclobutan-1-ol?
The IUPAC name of 3-[4-(2,2-difluoroethylsulfonyl)phenyl]-2,2-dimethylcyclobutan-1-ol (CID 81416213) is 3-[4-(2,2-difluoroethylsulfonyl)phenyl]-2,2-dimethylcyclobutan-1-ol.
What is the SMILES notation for 3-[4-(2,2-difluoroethylsulfonyl)phenyl]-2,2-dimethylcyclobutan-1-ol?
The canonical SMILES for 3-[4-(2,2-difluoroethylsulfonyl)phenyl]-2,2-dimethylcyclobutan-1-ol is CC1(C)C(O)CC1c1ccc(S(=O)(=O)CC(F)F)cc1.
What is the InChIKey of 3-[4-(2,2-difluoroethylsulfonyl)phenyl]-2,2-dimethylcyclobutan-1-ol?
The InChIKey is SUVIMGIIUZHUOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F2O3S/c1-14(2)11(7-12(14)17)9-3-5-10(6-4-9)20(18,19)8-13(15)16/h3-6,11-13,17H,7-8H2,1-2H3.
What are the key properties of 3-[4-(2,2-difluoroethylsulfonyl)phenyl]-2,2-dimethylcyclobutan-1-ol?
3-[4-(2,2-difluoroethylsulfonyl)phenyl]-2,2-dimethylcyclobutan-1-ol has a molecular weight of 304.36 g/mol, XLogP of 2.60, 4 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]-2,2-dimethylcyclobutan-1-ol is sourced from PubChem (CID 81416213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).