3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-2,4,5-trifluoro-6-methylsulfonylphenol

C17H21F3O4S — CID 10738414

IUPAC3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-2,4,5-trifluoro-6-methylsulfonylphenol
SMILESCC(C)=CCC/C(C)=C/COc1c(F)c(O)c(S(C)(=O)=O)c(F)c1F
InChIInChI=1S/C17H21F3O4S/c1-10(2)6-5-7-11(3)8-9-24-16-12(18)13(19)17(25(4,22)23)15(21)14(16)20/h6,8,21H,5,7,9H2,1-4H3/b11-8+
InChIKeyWXIJXFQPSKUNQV-DHZHZOJOSA-N
MW378.41 g/mol
LogP4.28
Rot. Bonds7

About 3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-2,4,5-trifluoro-6-methylsulfonylphenol

3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-2,4,5-trifluoro-6-methylsulfonylphenol (PubChem CID 10738414) has the molecular formula C17H21F3O4S and a molecular weight of 378.41 g/mol. Its IUPAC name is 3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-2,4,5-trifluoro-6-methylsulfonylphenol.

Molecular Properties

Compound Name3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-2,4,5-trifluoro-6-methylsulfonylphenol
PubChem CID10738414
Molecular FormulaC17H21F3O4S
Molecular Weight378.41 g/mol
Exact Mass378.11
IUPAC Name3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-2,4,5-trifluoro-6-methylsulfonylphenol
SMILESCC(C)=CCC/C(C)=C/COc1c(F)c(O)c(S(C)(=O)=O)c(F)c1F
InChIInChI=1S/C17H21F3O4S/c1-10(2)6-5-7-11(3)8-9-24-16-12(18)13(19)17(25(4,22)23)15(21)14(16)20/h6,8,21H,5,7,9H2,1-4H3/b11-8+
InChIKeyWXIJXFQPSKUNQV-DHZHZOJOSA-N
XLogP4.28
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.41
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

sodium 2,4,5-trifluoro-6-sulfo-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]phenolate
CID 101088238
2,3,5,6-tetrafluoro-4-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]benzoic acid
CID 10765373
4,6-dihydroxy-2-methyl-3-(3,7,11-trimethyldodeca-2,6,10-trienoxy)benzaldehyde
CID 162977247
[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl] methanesulfonate
CID 71736876
tris[(2Z,6Z,10Z)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl] phosphate
CID 122511254
1,3,5-trimethyl-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]benzene
CID 59672021
(2R)-1-[3-acetyl-4-(3,7-dimethylocta-2,6-dienoxy)-2,6-dihydroxy-5-methylphenyl]-2-methylbutan-1-one
CID 162845189
[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] 2-aminoacetate
CID 46937945
dilithium;[(2E)-3,7-dimethylocta-2,6-dienyl] phosphate
CID 155290577
7-amino-3-(3,7-dimethylocta-2,6-dienoxy)-4-hydroxy-1-methylquinolin-2-one
CID 54736736
1-[(2E,6E)-3,7-dimethyldeca-2,6-dienoxy]-3,5-bis[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]benzene
CID 162436832
3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-hydroxy-7-methoxy-1-methylquinolin-2-one
CID 139717305

Frequently Asked Questions

What is the IUPAC name of 3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-2,4,5-trifluoro-6-methylsulfonylphenol?
The IUPAC name of 3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-2,4,5-trifluoro-6-methylsulfonylphenol (CID 10738414) is 3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-2,4,5-trifluoro-6-methylsulfonylphenol.
What is the SMILES notation for 3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-2,4,5-trifluoro-6-methylsulfonylphenol?
The canonical SMILES for 3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-2,4,5-trifluoro-6-methylsulfonylphenol is CC(C)=CCC/C(C)=C/COc1c(F)c(O)c(S(C)(=O)=O)c(F)c1F.
What is the InChIKey of 3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-2,4,5-trifluoro-6-methylsulfonylphenol?
The InChIKey is WXIJXFQPSKUNQV-DHZHZOJOSA-N. The full InChI is InChI=1S/C17H21F3O4S/c1-10(2)6-5-7-11(3)8-9-24-16-12(18)13(19)17(25(4,22)23)15(21)14(16)20/h6,8,21H,5,7,9H2,1-4H3/b11-8+.
What are the key properties of 3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-2,4,5-trifluoro-6-methylsulfonylphenol?
3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-2,4,5-trifluoro-6-methylsulfonylphenol has a molecular weight of 378.41 g/mol, XLogP of 4.28, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-2,4,5-trifluoro-6-methylsulfonylphenol is sourced from PubChem (CID 10738414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).