4-[1,1,1,3,3,3-hexafluoro-2-(4-methylsulfonylphenyl)propan-2-yl]phenol

C16H12F6O3S — CID 21200860

IUPAC4-[1,1,1,3,3,3-hexafluoro-2-(4-methylsulfonylphenyl)propan-2-yl]phenol
SMILESCS(=O)(=O)c1ccc(C(c2ccc(O)cc2)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C16H12F6O3S/c1-26(24,25)13-8-4-11(5-9-13)14(15(17,18)19,16(20,21)22)10-2-6-12(23)7-3-10/h2-9,23H,1H3
InChIKeyVUFTZIDNMCJWGI-UHFFFAOYSA-N
MW398.32 g/mol
LogP4.21
Rot. Bonds3

About 4-[1,1,1,3,3,3-hexafluoro-2-(4-methylsulfonylphenyl)propan-2-yl]phenol

4-[1,1,1,3,3,3-hexafluoro-2-(4-methylsulfonylphenyl)propan-2-yl]phenol (PubChem CID 21200860) has the molecular formula C16H12F6O3S and a molecular weight of 398.32 g/mol. Its IUPAC name is 4-[1,1,1,3,3,3-hexafluoro-2-(4-methylsulfonylphenyl)propan-2-yl]phenol.

Molecular Properties

Compound Name4-[1,1,1,3,3,3-hexafluoro-2-(4-methylsulfonylphenyl)propan-2-yl]phenol
PubChem CID21200860
Molecular FormulaC16H12F6O3S
Molecular Weight398.32 g/mol
Exact Mass398.04
IUPAC Name4-[1,1,1,3,3,3-hexafluoro-2-(4-methylsulfonylphenyl)propan-2-yl]phenol
SMILESCS(=O)(=O)c1ccc(C(c2ccc(O)cc2)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C16H12F6O3S/c1-26(24,25)13-8-4-11(5-9-13)14(15(17,18)19,16(20,21)22)10-2-6-12(23)7-3-10/h2-9,23H,1H3
InChIKeyVUFTZIDNMCJWGI-UHFFFAOYSA-N
XLogP4.21
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 ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[1,1,1,3,3,3-hexafluoro-2-(4-methylsulfonylphenyl)propan-2-yl]phenol?
The IUPAC name of 4-[1,1,1,3,3,3-hexafluoro-2-(4-methylsulfonylphenyl)propan-2-yl]phenol (CID 21200860) is 4-[1,1,1,3,3,3-hexafluoro-2-(4-methylsulfonylphenyl)propan-2-yl]phenol.
What is the SMILES notation for 4-[1,1,1,3,3,3-hexafluoro-2-(4-methylsulfonylphenyl)propan-2-yl]phenol?
The canonical SMILES for 4-[1,1,1,3,3,3-hexafluoro-2-(4-methylsulfonylphenyl)propan-2-yl]phenol is CS(=O)(=O)c1ccc(C(c2ccc(O)cc2)(C(F)(F)F)C(F)(F)F)cc1.
What is the InChIKey of 4-[1,1,1,3,3,3-hexafluoro-2-(4-methylsulfonylphenyl)propan-2-yl]phenol?
The InChIKey is VUFTZIDNMCJWGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F6O3S/c1-26(24,25)13-8-4-11(5-9-13)14(15(17,18)19,16(20,21)22)10-2-6-12(23)7-3-10/h2-9,23H,1H3.
What are the key properties of 4-[1,1,1,3,3,3-hexafluoro-2-(4-methylsulfonylphenyl)propan-2-yl]phenol?
4-[1,1,1,3,3,3-hexafluoro-2-(4-methylsulfonylphenyl)propan-2-yl]phenol has a molecular weight of 398.32 g/mol, XLogP of 4.21, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1,1,1,3,3,3-hexafluoro-2-(4-methylsulfonylphenyl)propan-2-yl]phenol is sourced from PubChem (CID 21200860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).