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

C13H18F2O3S — CID 55163967

IUPAC3-[4-(difluoromethylsulfonyl)phenyl]-4-methylpentan-2-ol
SMILESCC(C)C(c1ccc(S(=O)(=O)C(F)F)cc1)C(C)O
InChIInChI=1S/C13H18F2O3S/c1-8(2)12(9(3)16)10-4-6-11(7-5-10)19(17,18)13(14)15/h4-9,12-13,16H,1-3H3
InChIKeyHTSPPEBITPEMCZ-UHFFFAOYSA-N
MW292.35 g/mol
LogP2.80
Rot. Bonds5

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

3-[4-(difluoromethylsulfonyl)phenyl]-4-methylpentan-2-ol (PubChem CID 55163967) has the molecular formula C13H18F2O3S and a molecular weight of 292.35 g/mol. Its IUPAC name is 3-[4-(difluoromethylsulfonyl)phenyl]-4-methylpentan-2-ol.

Molecular Properties

Compound Name3-[4-(difluoromethylsulfonyl)phenyl]-4-methylpentan-2-ol
PubChem CID55163967
Molecular FormulaC13H18F2O3S
Molecular Weight292.35 g/mol
Exact Mass292.09
IUPAC Name3-[4-(difluoromethylsulfonyl)phenyl]-4-methylpentan-2-ol
SMILESCC(C)C(c1ccc(S(=O)(=O)C(F)F)cc1)C(C)O
InChIInChI=1S/C13H18F2O3S/c1-8(2)12(9(3)16)10-4-6-11(7-5-10)19(17,18)13(14)15/h4-9,12-13,16H,1-3H3
InChIKeyHTSPPEBITPEMCZ-UHFFFAOYSA-N
XLogP2.80
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.35
LogP ≤ 52.80
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]-4-methylpentan-2-ol?
The IUPAC name of 3-[4-(difluoromethylsulfonyl)phenyl]-4-methylpentan-2-ol (CID 55163967) is 3-[4-(difluoromethylsulfonyl)phenyl]-4-methylpentan-2-ol.
What is the SMILES notation for 3-[4-(difluoromethylsulfonyl)phenyl]-4-methylpentan-2-ol?
The canonical SMILES for 3-[4-(difluoromethylsulfonyl)phenyl]-4-methylpentan-2-ol is CC(C)C(c1ccc(S(=O)(=O)C(F)F)cc1)C(C)O.
What is the InChIKey of 3-[4-(difluoromethylsulfonyl)phenyl]-4-methylpentan-2-ol?
The InChIKey is HTSPPEBITPEMCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F2O3S/c1-8(2)12(9(3)16)10-4-6-11(7-5-10)19(17,18)13(14)15/h4-9,12-13,16H,1-3H3.
What are the key properties of 3-[4-(difluoromethylsulfonyl)phenyl]-4-methylpentan-2-ol?
3-[4-(difluoromethylsulfonyl)phenyl]-4-methylpentan-2-ol has a molecular weight of 292.35 g/mol, XLogP of 2.80, 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]-4-methylpentan-2-ol is sourced from PubChem (CID 55163967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).