[dimethyl-[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl]-λ4-sulfanyl] trifluoromethanesulfonate

C23H45F3O3S2 — CID 139683373

IUPAC[dimethyl-[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl]-λ4-sulfanyl] trifluoromethanesulfonate
SMILESC/C(=C\CS(C)(C)OS(=O)(=O)C(F)(F)F)CCC[C@H](C)CCC[C@H](C)CCCC(C)C
InChIInChI=1S/C23H45F3O3S2/c1-19(2)11-8-12-20(3)13-9-14-21(4)15-10-16-22(5)17-18-30(6,7)29-31(27,28)23(24,25)26/h17,19-21H,8-16,18H2,1-7H3/b22-17+/t20-,21-/m1/s1
InChIKeyCJRROMWSAUGZRP-DVRMEFSISA-N
MW490.74 g/mol
LogP8.22
Rot. Bonds16

About [dimethyl-[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl]-λ4-sulfanyl] trifluoromethanesulfonate

[dimethyl-[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl]-λ4-sulfanyl] trifluoromethanesulfonate (PubChem CID 139683373) has the molecular formula C23H45F3O3S2 and a molecular weight of 490.74 g/mol. Its IUPAC name is [dimethyl-[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl]-λ4-sulfanyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[dimethyl-[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl]-λ4-sulfanyl] trifluoromethanesulfonate
PubChem CID139683373
Molecular FormulaC23H45F3O3S2
Molecular Weight490.74 g/mol
Exact Mass490.28
IUPAC Name[dimethyl-[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl]-λ4-sulfanyl] trifluoromethanesulfonate
SMILESC/C(=C\CS(C)(C)OS(=O)(=O)C(F)(F)F)CCC[C@H](C)CCC[C@H](C)CCCC(C)C
InChIInChI=1S/C23H45F3O3S2/c1-19(2)11-8-12-20(3)13-9-14-21(4)15-10-16-22(5)17-18-30(6,7)29-31(27,28)23(24,25)26/h17,19-21H,8-16,18H2,1-7H3/b22-17+/t20-,21-/m1/s1
InChIKeyCJRROMWSAUGZRP-DVRMEFSISA-N
XLogP8.22
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.74
LogP ≤ 58.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [dimethyl-[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl]-λ4-sulfanyl] trifluoromethanesulfonate with MolForge

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Related Compounds

3,7-Dimethyloct-6-enyl(dimethyl)sulfanium;trifluoromethanesulfonate
CID 18786838
Dimethyl(3,7,11,15-tetramethylhexadec-2-enyl)sulfanium;trifluoromethanesulfonate
CID 88245137
[3,7-Dimethyloct-6-enyl(dimethyl)-lambda4-sulfanyl] trifluoromethanesulfonate
CID 139683366
dimethyl-[(7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanium;trifluoromethanesulfonate
CID 173289772
1-Decyl-6-[1-(trifluoromethylsulfanyl)oct-1-en-2-yl]cyclohexa-2,4-diene-1-sulfonate
CID 151009562
1-Decyl-6-[1-(trifluoromethylsulfanyl)oct-1-en-2-yl]cyclohexa-2,4-diene-1-sulfonic acid
CID 151009563
1-Ethylsulfonyl-3,7,11,15-tetramethylhexadec-2-ene
CID 54017373
(E,7R,11R)-1-ethylsulfonyl-3,7,11,15-tetramethylhexadec-2-ene
CID 140367248
(E,7R,11R)-3,7,11,15-tetramethyl-1-methylsulfonylhexadec-2-ene
CID 178951307

Frequently Asked Questions

What is the IUPAC name of [dimethyl-[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl]-λ4-sulfanyl] trifluoromethanesulfonate?
The IUPAC name of [dimethyl-[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl]-λ4-sulfanyl] trifluoromethanesulfonate (CID 139683373) is [dimethyl-[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl]-λ4-sulfanyl] trifluoromethanesulfonate.
What is the SMILES notation for [dimethyl-[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl]-λ4-sulfanyl] trifluoromethanesulfonate?
The canonical SMILES for [dimethyl-[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl]-λ4-sulfanyl] trifluoromethanesulfonate is C/C(=C\CS(C)(C)OS(=O)(=O)C(F)(F)F)CCC[C@H](C)CCC[C@H](C)CCCC(C)C.
What is the InChIKey of [dimethyl-[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl]-λ4-sulfanyl] trifluoromethanesulfonate?
The InChIKey is CJRROMWSAUGZRP-DVRMEFSISA-N. The full InChI is InChI=1S/C23H45F3O3S2/c1-19(2)11-8-12-20(3)13-9-14-21(4)15-10-16-22(5)17-18-30(6,7)29-31(27,28)23(24,25)26/h17,19-21H,8-16,18H2,1-7H3/b22-17+/t20-,21-/m1/s1.
What are the key properties of [dimethyl-[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl]-λ4-sulfanyl] trifluoromethanesulfonate?
[dimethyl-[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl]-λ4-sulfanyl] trifluoromethanesulfonate has a molecular weight of 490.74 g/mol, XLogP of 8.22, 16 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [dimethyl-[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl]-λ4-sulfanyl] trifluoromethanesulfonate is sourced from PubChem (CID 139683373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).