1,1,1-trifluoro-2-[4-[2-(trifluoromethyl)phenyl]sulfonylphenyl]propan-2-ol

C16H12F6O3S — CID 52949732

IUPAC1,1,1-trifluoro-2-[4-[2-(trifluoromethyl)phenyl]sulfonylphenyl]propan-2-ol
SMILESCC(O)(c1ccc(S(=O)(=O)c2ccccc2C(F)(F)F)cc1)C(F)(F)F
InChIInChI=1S/C16H12F6O3S/c1-14(23,16(20,21)22)10-6-8-11(9-7-10)26(24,25)13-5-3-2-4-12(13)15(17,18)19/h2-9,23H,1H3
InChIKeyOPECELRZYKHDRT-UHFFFAOYSA-N
MW398.32 g/mol
LogP4.31
Rot. Bonds3

About 1,1,1-trifluoro-2-[4-[2-(trifluoromethyl)phenyl]sulfonylphenyl]propan-2-ol

1,1,1-trifluoro-2-[4-[2-(trifluoromethyl)phenyl]sulfonylphenyl]propan-2-ol (PubChem CID 52949732) has the molecular formula C16H12F6O3S and a molecular weight of 398.32 g/mol. Its IUPAC name is 1,1,1-trifluoro-2-[4-[2-(trifluoromethyl)phenyl]sulfonylphenyl]propan-2-ol.

Molecular Properties

Compound Name1,1,1-trifluoro-2-[4-[2-(trifluoromethyl)phenyl]sulfonylphenyl]propan-2-ol
PubChem CID52949732
Molecular FormulaC16H12F6O3S
Molecular Weight398.32 g/mol
Exact Mass398.04
IUPAC Name1,1,1-trifluoro-2-[4-[2-(trifluoromethyl)phenyl]sulfonylphenyl]propan-2-ol
SMILESCC(O)(c1ccc(S(=O)(=O)c2ccccc2C(F)(F)F)cc1)C(F)(F)F
InChIInChI=1S/C16H12F6O3S/c1-14(23,16(20,21)22)10-6-8-11(9-7-10)26(24,25)13-5-3-2-4-12(13)15(17,18)19/h2-9,23H,1H3
InChIKeyOPECELRZYKHDRT-UHFFFAOYSA-N
XLogP4.31
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.32
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-2-[4-[2-(trifluoromethyl)phenyl]sulfonylphenyl]propan-2-ol?
The IUPAC name of 1,1,1-trifluoro-2-[4-[2-(trifluoromethyl)phenyl]sulfonylphenyl]propan-2-ol (CID 52949732) is 1,1,1-trifluoro-2-[4-[2-(trifluoromethyl)phenyl]sulfonylphenyl]propan-2-ol.
What is the SMILES notation for 1,1,1-trifluoro-2-[4-[2-(trifluoromethyl)phenyl]sulfonylphenyl]propan-2-ol?
The canonical SMILES for 1,1,1-trifluoro-2-[4-[2-(trifluoromethyl)phenyl]sulfonylphenyl]propan-2-ol is CC(O)(c1ccc(S(=O)(=O)c2ccccc2C(F)(F)F)cc1)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-2-[4-[2-(trifluoromethyl)phenyl]sulfonylphenyl]propan-2-ol?
The InChIKey is OPECELRZYKHDRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F6O3S/c1-14(23,16(20,21)22)10-6-8-11(9-7-10)26(24,25)13-5-3-2-4-12(13)15(17,18)19/h2-9,23H,1H3.
What are the key properties of 1,1,1-trifluoro-2-[4-[2-(trifluoromethyl)phenyl]sulfonylphenyl]propan-2-ol?
1,1,1-trifluoro-2-[4-[2-(trifluoromethyl)phenyl]sulfonylphenyl]propan-2-ol has a molecular weight of 398.32 g/mol, XLogP of 4.31, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-2-[4-[2-(trifluoromethyl)phenyl]sulfonylphenyl]propan-2-ol is sourced from PubChem (CID 52949732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).