3-[4-(difluoromethylsulfonyl)phenyl]pentan-2-ol

C12H16F2O3S — CID 63201078

IUPAC3-[4-(difluoromethylsulfonyl)phenyl]pentan-2-ol
SMILESCCC(c1ccc(S(=O)(=O)C(F)F)cc1)C(C)O
InChIInChI=1S/C12H16F2O3S/c1-3-11(8(2)15)9-4-6-10(7-5-9)18(16,17)12(13)14/h4-8,11-12,15H,3H2,1-2H3
InChIKeyVITGUTIIBGDGMA-UHFFFAOYSA-N
MW278.32 g/mol
LogP2.56
Rot. Bonds5

About 3-[4-(difluoromethylsulfonyl)phenyl]pentan-2-ol

3-[4-(difluoromethylsulfonyl)phenyl]pentan-2-ol (PubChem CID 63201078) has the molecular formula C12H16F2O3S and a molecular weight of 278.32 g/mol. Its IUPAC name is 3-[4-(difluoromethylsulfonyl)phenyl]pentan-2-ol.

Molecular Properties

Compound Name3-[4-(difluoromethylsulfonyl)phenyl]pentan-2-ol
PubChem CID63201078
Molecular FormulaC12H16F2O3S
Molecular Weight278.32 g/mol
Exact Mass278.08
IUPAC Name3-[4-(difluoromethylsulfonyl)phenyl]pentan-2-ol
SMILESCCC(c1ccc(S(=O)(=O)C(F)F)cc1)C(C)O
InChIInChI=1S/C12H16F2O3S/c1-3-11(8(2)15)9-4-6-10(7-5-9)18(16,17)12(13)14/h4-8,11-12,15H,3H2,1-2H3
InChIKeyVITGUTIIBGDGMA-UHFFFAOYSA-N
XLogP2.56
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.32
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(difluoromethylsulfonyl)phenyl]pentan-2-ol?
The IUPAC name of 3-[4-(difluoromethylsulfonyl)phenyl]pentan-2-ol (CID 63201078) is 3-[4-(difluoromethylsulfonyl)phenyl]pentan-2-ol.
What is the SMILES notation for 3-[4-(difluoromethylsulfonyl)phenyl]pentan-2-ol?
The canonical SMILES for 3-[4-(difluoromethylsulfonyl)phenyl]pentan-2-ol is CCC(c1ccc(S(=O)(=O)C(F)F)cc1)C(C)O.
What is the InChIKey of 3-[4-(difluoromethylsulfonyl)phenyl]pentan-2-ol?
The InChIKey is VITGUTIIBGDGMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F2O3S/c1-3-11(8(2)15)9-4-6-10(7-5-9)18(16,17)12(13)14/h4-8,11-12,15H,3H2,1-2H3.
What are the key properties of 3-[4-(difluoromethylsulfonyl)phenyl]pentan-2-ol?
3-[4-(difluoromethylsulfonyl)phenyl]pentan-2-ol has a molecular weight of 278.32 g/mol, XLogP of 2.56, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(difluoromethylsulfonyl)phenyl]pentan-2-ol is sourced from PubChem (CID 63201078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).