4-[1-hydroxy-2-[3-(trifluoromethyl)phenyl]sulfonylethenyl]-2,6-dimethylphenol

C17H15F3O4S — CID 170919835

IUPAC4-[1-hydroxy-2-[3-(trifluoromethyl)phenyl]sulfonylethenyl]-2,6-dimethylphenol
SMILESCc1cc(C(O)=CS(=O)(=O)c2cccc(C(F)(F)F)c2)cc(C)c1O
InChIInChI=1S/C17H15F3O4S/c1-10-6-12(7-11(2)16(10)22)15(21)9-25(23,24)14-5-3-4-13(8-14)17(18,19)20/h3-9,21-22H,1-2H3
InChIKeyKTNORDLGAUFXGV-UHFFFAOYSA-N
MW372.36 g/mol
LogP4.36
Rot. Bonds3

About 4-[1-hydroxy-2-[3-(trifluoromethyl)phenyl]sulfonylethenyl]-2,6-dimethylphenol

4-[1-hydroxy-2-[3-(trifluoromethyl)phenyl]sulfonylethenyl]-2,6-dimethylphenol (PubChem CID 170919835) has the molecular formula C17H15F3O4S and a molecular weight of 372.36 g/mol. Its IUPAC name is 4-[1-hydroxy-2-[3-(trifluoromethyl)phenyl]sulfonylethenyl]-2,6-dimethylphenol.

Molecular Properties

Compound Name4-[1-hydroxy-2-[3-(trifluoromethyl)phenyl]sulfonylethenyl]-2,6-dimethylphenol
PubChem CID170919835
Molecular FormulaC17H15F3O4S
Molecular Weight372.36 g/mol
Exact Mass372.06
IUPAC Name4-[1-hydroxy-2-[3-(trifluoromethyl)phenyl]sulfonylethenyl]-2,6-dimethylphenol
SMILESCc1cc(C(O)=CS(=O)(=O)c2cccc(C(F)(F)F)c2)cc(C)c1O
InChIInChI=1S/C17H15F3O4S/c1-10-6-12(7-11(2)16(10)22)15(21)9-25(23,24)14-5-3-4-13(8-14)17(18,19)20/h3-9,21-22H,1-2H3
InChIKeyKTNORDLGAUFXGV-UHFFFAOYSA-N
XLogP4.36
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.36
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(4-hydroxy-3,5-dimethylphenyl)-2-[3-(trifluoromethyl)phenyl]prop-2-enenitrile
CID 124549989
2,2-difluoro-2-[3-(trifluoromethyl)phenyl]sulfonylacetic acid
CID 81218082
1-[(E)-2-(benzenesulfonyl)-1-chloroethenyl]-3,5-bis(trifluoromethyl)benzene
CID 154712333
methanidyl-[3-(trifluoromethyl)phenyl]sulfonylazanium
CID 59280550
potassium [3-(trifluoromethyl)phenyl]sulfonylazanide
CID 131721326
CID 70262336
CID 70262336
methyl 3-methyl-4-[[3-(trifluoromethyl)phenyl]sulfonylamino]benzoate
CID 24651236
3-methyl-2-[3-(trifluoromethyl)phenyl]sulfonylbutanoic acid
CID 43351604
2-methyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid
CID 61263607
ethyl 2-[3-(trifluoromethyl)phenyl]sulfonylbutanoate
CID 64662891
1-(1-chloroethylsulfonyl)-3-(trifluoromethyl)benzene
CID 140553640
N,N-diethyl-3-(trifluoromethyl)benzenesulfonamide
CID 5088839

Frequently Asked Questions

What is the IUPAC name of 4-[1-hydroxy-2-[3-(trifluoromethyl)phenyl]sulfonylethenyl]-2,6-dimethylphenol?
The IUPAC name of 4-[1-hydroxy-2-[3-(trifluoromethyl)phenyl]sulfonylethenyl]-2,6-dimethylphenol (CID 170919835) is 4-[1-hydroxy-2-[3-(trifluoromethyl)phenyl]sulfonylethenyl]-2,6-dimethylphenol.
What is the SMILES notation for 4-[1-hydroxy-2-[3-(trifluoromethyl)phenyl]sulfonylethenyl]-2,6-dimethylphenol?
The canonical SMILES for 4-[1-hydroxy-2-[3-(trifluoromethyl)phenyl]sulfonylethenyl]-2,6-dimethylphenol is Cc1cc(C(O)=CS(=O)(=O)c2cccc(C(F)(F)F)c2)cc(C)c1O.
What is the InChIKey of 4-[1-hydroxy-2-[3-(trifluoromethyl)phenyl]sulfonylethenyl]-2,6-dimethylphenol?
The InChIKey is KTNORDLGAUFXGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F3O4S/c1-10-6-12(7-11(2)16(10)22)15(21)9-25(23,24)14-5-3-4-13(8-14)17(18,19)20/h3-9,21-22H,1-2H3.
What are the key properties of 4-[1-hydroxy-2-[3-(trifluoromethyl)phenyl]sulfonylethenyl]-2,6-dimethylphenol?
4-[1-hydroxy-2-[3-(trifluoromethyl)phenyl]sulfonylethenyl]-2,6-dimethylphenol has a molecular weight of 372.36 g/mol, XLogP of 4.36, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-hydroxy-2-[3-(trifluoromethyl)phenyl]sulfonylethenyl]-2,6-dimethylphenol is sourced from PubChem (CID 170919835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).