4-methoxy-3,3-dimethyl-1-(4-methylphenyl)-2-prop-2-enylthiolan-1-ium;trifluoromethanesulfonate

C18H25F3O4S2 — CID 10906041

IUPAC4-methoxy-3,3-dimethyl-1-(4-methylphenyl)-2-prop-2-enylthiolan-1-ium;trifluoromethanesulfonate
SMILESC=CCC1[S+](c2ccc(C)cc2)CC(OC)C1(C)C.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C17H25OS.CHF3O3S/c1-6-7-16-17(3,4)15(18-5)12-19(16)14-10-8-13(2)9-11-14;2-1(3,4)8(5,6)7/h6,8-11,15-16H,1,7,12H2,2-5H3;(H,5,6,7)/q+1;/p-1
InChIKeyZTEJZFDZNKJAFC-UHFFFAOYSA-M
MW426.52 g/mol
LogP4.02
Rot. Bonds4

About 4-methoxy-3,3-dimethyl-1-(4-methylphenyl)-2-prop-2-enylthiolan-1-ium;trifluoromethanesulfonate

4-methoxy-3,3-dimethyl-1-(4-methylphenyl)-2-prop-2-enylthiolan-1-ium;trifluoromethanesulfonate (PubChem CID 10906041) has the molecular formula C18H25F3O4S2 and a molecular weight of 426.52 g/mol. Its IUPAC name is 4-methoxy-3,3-dimethyl-1-(4-methylphenyl)-2-prop-2-enylthiolan-1-ium;trifluoromethanesulfonate.

Molecular Properties

Compound Name4-methoxy-3,3-dimethyl-1-(4-methylphenyl)-2-prop-2-enylthiolan-1-ium;trifluoromethanesulfonate
PubChem CID10906041
Molecular FormulaC18H25F3O4S2
Molecular Weight426.52 g/mol
Exact Mass426.11
IUPAC Name4-methoxy-3,3-dimethyl-1-(4-methylphenyl)-2-prop-2-enylthiolan-1-ium;trifluoromethanesulfonate
SMILESC=CCC1[S+](c2ccc(C)cc2)CC(OC)C1(C)C.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C17H25OS.CHF3O3S/c1-6-7-16-17(3,4)15(18-5)12-19(16)14-10-8-13(2)9-11-14;2-1(3,4)8(5,6)7/h6,8-11,15-16H,1,7,12H2,2-5H3;(H,5,6,7)/q+1;/p-1
InChIKeyZTEJZFDZNKJAFC-UHFFFAOYSA-M
XLogP4.02
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.52
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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'}

Analyze 4-methoxy-3,3-dimethyl-1-(4-methylphenyl)-2-prop-2-enylthiolan-1-ium;trifluoromethanesulfonate with MolForge

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Related Compounds

1,1-Dioxo-1lambda6-thiolan-3-yl 4-methylbenzene-1-sulfonate
CID 3113012
Sulfonium, dimethyl((tetrahydro-2-furanyl)methyl)-, 4-methylbenzenesulfonate (1:1)
CID 3062268
Sulfonium, butylmethyl((tetrahydro-2-furanyl)methyl)-, salt with 4-methylbenzenesulfonic acid (1:1)
CID 3062270
Sulfonium, dimethyl(3-(tetrahydro-2-furanyl)propyl)-, salt with 4-methylbenzenesulfonic acid (1:1)
CID 3062274
Dimethyl-2-(tetrahydro-2-furanyl)ethylsulfonium
CID 24846345
1-(4-(tert-butyl)phenyl)tetrahydro-1H-thiophen-1-ium trifluoromethanesulfonate
CID 17853271
1-(3-Ethoxy-1-fluoro-2-methylsulfanylpropyl)sulfonyl-4-methylbenzene
CID 134876134
chloro-[[(2R,4R,5S)-4-fluoro-5-[(4-methylphenyl)sulfinylmethyl]oxolan-2-yl]methyl]mercury
CID 134880965
[2,2,2-Trifluoro-1-(1-oxo-1,3-dithian-2-yl)ethyl] 4-methylbenzenesulfonate
CID 135005105
[2-[[(1S)-1-methoxypropyl]sulfanylmethyl]phenyl]-propan-2-yl-(trifluoromethylsulfonyloxy)sulfanium
CID 135033587
3-(Difluoro(phenylsulfonyl)methyl)cyclopentyl 4-methylbenzenesulfonate
CID 163297719
6,6-Difluoro-6-(phenylsulfonyl)hexyl 4-methylbenzenesulfonate
CID 163297727

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-3,3-dimethyl-1-(4-methylphenyl)-2-prop-2-enylthiolan-1-ium;trifluoromethanesulfonate?
The IUPAC name of 4-methoxy-3,3-dimethyl-1-(4-methylphenyl)-2-prop-2-enylthiolan-1-ium;trifluoromethanesulfonate (CID 10906041) is 4-methoxy-3,3-dimethyl-1-(4-methylphenyl)-2-prop-2-enylthiolan-1-ium;trifluoromethanesulfonate.
What is the SMILES notation for 4-methoxy-3,3-dimethyl-1-(4-methylphenyl)-2-prop-2-enylthiolan-1-ium;trifluoromethanesulfonate?
The canonical SMILES for 4-methoxy-3,3-dimethyl-1-(4-methylphenyl)-2-prop-2-enylthiolan-1-ium;trifluoromethanesulfonate is C=CCC1[S+](c2ccc(C)cc2)CC(OC)C1(C)C.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of 4-methoxy-3,3-dimethyl-1-(4-methylphenyl)-2-prop-2-enylthiolan-1-ium;trifluoromethanesulfonate?
The InChIKey is ZTEJZFDZNKJAFC-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H25OS.CHF3O3S/c1-6-7-16-17(3,4)15(18-5)12-19(16)14-10-8-13(2)9-11-14;2-1(3,4)8(5,6)7/h6,8-11,15-16H,1,7,12H2,2-5H3;(H,5,6,7)/q+1;/p-1.
What are the key properties of 4-methoxy-3,3-dimethyl-1-(4-methylphenyl)-2-prop-2-enylthiolan-1-ium;trifluoromethanesulfonate?
4-methoxy-3,3-dimethyl-1-(4-methylphenyl)-2-prop-2-enylthiolan-1-ium;trifluoromethanesulfonate has a molecular weight of 426.52 g/mol, XLogP of 4.02, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-3,3-dimethyl-1-(4-methylphenyl)-2-prop-2-enylthiolan-1-ium;trifluoromethanesulfonate is sourced from PubChem (CID 10906041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).