[4-methyl-2-(2,5,6-trimethylhept-5-en-2-yl)phenyl] trifluoromethanesulfonate

C18H25F3O3S — CID 101493720

IUPAC[4-methyl-2-(2,5,6-trimethylhept-5-en-2-yl)phenyl] trifluoromethanesulfonate
SMILESCC(C)=C(C)CCC(C)(C)c1cc(C)ccc1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C18H25F3O3S/c1-12(2)14(4)9-10-17(5,6)15-11-13(3)7-8-16(15)24-25(22,23)18(19,20)21/h7-8,11H,9-10H2,1-6H3
InChIKeyXTLORUDWODOKCE-UHFFFAOYSA-N
MW378.46 g/mol
LogP5.64
Rot. Bonds6

About [4-methyl-2-(2,5,6-trimethylhept-5-en-2-yl)phenyl] trifluoromethanesulfonate

[4-methyl-2-(2,5,6-trimethylhept-5-en-2-yl)phenyl] trifluoromethanesulfonate (PubChem CID 101493720) has the molecular formula C18H25F3O3S and a molecular weight of 378.46 g/mol. Its IUPAC name is [4-methyl-2-(2,5,6-trimethylhept-5-en-2-yl)phenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[4-methyl-2-(2,5,6-trimethylhept-5-en-2-yl)phenyl] trifluoromethanesulfonate
PubChem CID101493720
Molecular FormulaC18H25F3O3S
Molecular Weight378.46 g/mol
Exact Mass378.15
IUPAC Name[4-methyl-2-(2,5,6-trimethylhept-5-en-2-yl)phenyl] trifluoromethanesulfonate
SMILESCC(C)=C(C)CCC(C)(C)c1cc(C)ccc1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C18H25F3O3S/c1-12(2)14(4)9-10-17(5,6)15-11-13(3)7-8-16(15)24-25(22,23)18(19,20)21/h7-8,11H,9-10H2,1-6H3
InChIKeyXTLORUDWODOKCE-UHFFFAOYSA-N
XLogP5.64
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.46
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-methyl-2-(2,5,6-trimethylhept-5-en-2-yl)phenyl] trifluoromethanesulfonate?
The IUPAC name of [4-methyl-2-(2,5,6-trimethylhept-5-en-2-yl)phenyl] trifluoromethanesulfonate (CID 101493720) is [4-methyl-2-(2,5,6-trimethylhept-5-en-2-yl)phenyl] trifluoromethanesulfonate.
What is the SMILES notation for [4-methyl-2-(2,5,6-trimethylhept-5-en-2-yl)phenyl] trifluoromethanesulfonate?
The canonical SMILES for [4-methyl-2-(2,5,6-trimethylhept-5-en-2-yl)phenyl] trifluoromethanesulfonate is CC(C)=C(C)CCC(C)(C)c1cc(C)ccc1OS(=O)(=O)C(F)(F)F.
What is the InChIKey of [4-methyl-2-(2,5,6-trimethylhept-5-en-2-yl)phenyl] trifluoromethanesulfonate?
The InChIKey is XTLORUDWODOKCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25F3O3S/c1-12(2)14(4)9-10-17(5,6)15-11-13(3)7-8-16(15)24-25(22,23)18(19,20)21/h7-8,11H,9-10H2,1-6H3.
What are the key properties of [4-methyl-2-(2,5,6-trimethylhept-5-en-2-yl)phenyl] trifluoromethanesulfonate?
[4-methyl-2-(2,5,6-trimethylhept-5-en-2-yl)phenyl] trifluoromethanesulfonate has a molecular weight of 378.46 g/mol, XLogP of 5.64, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-methyl-2-(2,5,6-trimethylhept-5-en-2-yl)phenyl] trifluoromethanesulfonate is sourced from PubChem (CID 101493720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).