dimethyl-[(7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanium;trifluoromethanesulfonate

C23H45F3O3S2 — CID 173289772

IUPACdimethyl-[(7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanium;trifluoromethanesulfonate
SMILESCC(=CC[S+](C)C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C22H45S.CHF3O3S/c1-19(2)11-8-12-20(3)13-9-14-21(4)15-10-16-22(5)17-18-23(6)7;2-1(3,4)8(5,6)7/h17,19-21H,8-16,18H2,1-7H3;(H,5,6,7)/q+1;/p-1/t20-,21-;/m1./s1
InChIKeyPLIYHKKTHULUHJ-MUCZFFFMSA-M
MW490.74 g/mol
LogP7.30
Rot. Bonds14

About dimethyl-[(7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanium;trifluoromethanesulfonate

dimethyl-[(7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanium;trifluoromethanesulfonate (PubChem CID 173289772) has the molecular formula C23H45F3O3S2 and a molecular weight of 490.74 g/mol. Its IUPAC name is dimethyl-[(7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanium;trifluoromethanesulfonate.

Molecular Properties

Compound Namedimethyl-[(7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanium;trifluoromethanesulfonate
PubChem CID173289772
Molecular FormulaC23H45F3O3S2
Molecular Weight490.74 g/mol
Exact Mass490.28
IUPAC Namedimethyl-[(7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanium;trifluoromethanesulfonate
SMILESCC(=CC[S+](C)C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C22H45S.CHF3O3S/c1-19(2)11-8-12-20(3)13-9-14-21(4)15-10-16-22(5)17-18-23(6)7;2-1(3,4)8(5,6)7/h17,19-21H,8-16,18H2,1-7H3;(H,5,6,7)/q+1;/p-1/t20-,21-;/m1./s1
InChIKeyPLIYHKKTHULUHJ-MUCZFFFMSA-M
XLogP7.30
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.74
LogP ≤ 57.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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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-[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl]-lambda4-sulfanyl] trifluoromethanesulfonate
CID 139683373
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-[(7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanium;trifluoromethanesulfonate?
The IUPAC name of dimethyl-[(7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanium;trifluoromethanesulfonate (CID 173289772) is dimethyl-[(7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanium;trifluoromethanesulfonate.
What is the SMILES notation for dimethyl-[(7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanium;trifluoromethanesulfonate?
The canonical SMILES for dimethyl-[(7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanium;trifluoromethanesulfonate is CC(=CC[S+](C)C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of dimethyl-[(7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanium;trifluoromethanesulfonate?
The InChIKey is PLIYHKKTHULUHJ-MUCZFFFMSA-M. The full InChI is InChI=1S/C22H45S.CHF3O3S/c1-19(2)11-8-12-20(3)13-9-14-21(4)15-10-16-22(5)17-18-23(6)7;2-1(3,4)8(5,6)7/h17,19-21H,8-16,18H2,1-7H3;(H,5,6,7)/q+1;/p-1/t20-,21-;/m1./s1.
What are the key properties of dimethyl-[(7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanium;trifluoromethanesulfonate?
dimethyl-[(7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanium;trifluoromethanesulfonate has a molecular weight of 490.74 g/mol, XLogP of 7.30, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-[(7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanium;trifluoromethanesulfonate is sourced from PubChem (CID 173289772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).