1-[(4-methoxyphenyl)methyl]thiolan-1-ium;trifluoromethanesulfonate

C13H17F3O4S2 — CID 18671180

IUPAC1-[(4-methoxyphenyl)methyl]thiolan-1-ium;trifluoromethanesulfonate
SMILESCOc1ccc(C[S+]2CCCC2)cc1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C12H17OS.CHF3O3S/c1-13-12-6-4-11(5-7-12)10-14-8-2-3-9-14;2-1(3,4)8(5,6)7/h4-7H,2-3,8-10H2,1H3;(H,5,6,7)/q+1;/p-1
InChIKeyIUFAMEAGMXMLKW-UHFFFAOYSA-M
MW358.40 g/mol
LogP2.66
Rot. Bonds3

About 1-[(4-methoxyphenyl)methyl]thiolan-1-ium;trifluoromethanesulfonate

1-[(4-methoxyphenyl)methyl]thiolan-1-ium;trifluoromethanesulfonate (PubChem CID 18671180) has the molecular formula C13H17F3O4S2 and a molecular weight of 358.40 g/mol. Its IUPAC name is 1-[(4-methoxyphenyl)methyl]thiolan-1-ium;trifluoromethanesulfonate.

Molecular Properties

Compound Name1-[(4-methoxyphenyl)methyl]thiolan-1-ium;trifluoromethanesulfonate
PubChem CID18671180
Molecular FormulaC13H17F3O4S2
Molecular Weight358.40 g/mol
Exact Mass358.05
IUPAC Name1-[(4-methoxyphenyl)methyl]thiolan-1-ium;trifluoromethanesulfonate
SMILESCOc1ccc(C[S+]2CCCC2)cc1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C12H17OS.CHF3O3S/c1-13-12-6-4-11(5-7-12)10-14-8-2-3-9-14;2-1(3,4)8(5,6)7/h4-7H,2-3,8-10H2,1H3;(H,5,6,7)/q+1;/p-1
InChIKeyIUFAMEAGMXMLKW-UHFFFAOYSA-M
XLogP2.66
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.40
LogP ≤ 52.66
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': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze 1-[(4-methoxyphenyl)methyl]thiolan-1-ium;trifluoromethanesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(7-methoxynaphthalen-1-yl)thiolan-1-ium;trifluoromethanesulfonate
CID 18350225
(4-methoxyphenyl)methyl-diphenylsulfanium;trifluoromethanesulfonate
CID 161364484
anisole;azane;osmium(2+);bis(trifluoromethanesulfonate)
CID 11104386
(4-methoxyphenyl)methyl-methyl-(1-trimethylsilylethyl)sulfanium;trifluoromethanesulfonate
CID 10251465
methane;(4-methoxyphenyl)-diphenylsulfanium;trifluoromethanesulfonate;bis(triphenylsulfanium)
CID 159553561
azane;1-ethenyl-4-methoxybenzene;osmium(2+);bis(trifluoromethanesulfonate)
CID 15328821
1-[7-(2-methoxyethoxy)naphthalen-1-yl]thiolan-1-ium;trifluoromethanesulfonate
CID 18350203
azane;4-methoxy-1,2-dimethylbenzene;osmium(2+);bis(trifluoromethanesulfonate)
CID 11146932
2,6-bis(4-methoxyphenyl)-4-phenylpyrylium;trifluoromethanesulfonate
CID 44888171
bis(4-methylphenyl)-phenylsulfanium;(4-methoxyphenyl)-diphenylsulfanium;(4-methylphenyl)-diphenylsulfanium;tetrakis(trifluoromethanesulfonate);tris(4-methylphenyl)sulfanium
CID 159993942
1-(3-methylbut-2-enyl)thiolan-1-ium;trifluoromethanesulfonate
CID 87981396
1-methoxy-4-(trifluoromethylsulfonylmethylsulfonyl)benzene
CID 1482939

Frequently Asked Questions

What is the IUPAC name of 1-[(4-methoxyphenyl)methyl]thiolan-1-ium;trifluoromethanesulfonate?
The IUPAC name of 1-[(4-methoxyphenyl)methyl]thiolan-1-ium;trifluoromethanesulfonate (CID 18671180) is 1-[(4-methoxyphenyl)methyl]thiolan-1-ium;trifluoromethanesulfonate.
What is the SMILES notation for 1-[(4-methoxyphenyl)methyl]thiolan-1-ium;trifluoromethanesulfonate?
The canonical SMILES for 1-[(4-methoxyphenyl)methyl]thiolan-1-ium;trifluoromethanesulfonate is COc1ccc(C[S+]2CCCC2)cc1.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of 1-[(4-methoxyphenyl)methyl]thiolan-1-ium;trifluoromethanesulfonate?
The InChIKey is IUFAMEAGMXMLKW-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H17OS.CHF3O3S/c1-13-12-6-4-11(5-7-12)10-14-8-2-3-9-14;2-1(3,4)8(5,6)7/h4-7H,2-3,8-10H2,1H3;(H,5,6,7)/q+1;/p-1.
What are the key properties of 1-[(4-methoxyphenyl)methyl]thiolan-1-ium;trifluoromethanesulfonate?
1-[(4-methoxyphenyl)methyl]thiolan-1-ium;trifluoromethanesulfonate has a molecular weight of 358.40 g/mol, XLogP of 2.66, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methoxyphenyl)methyl]thiolan-1-ium;trifluoromethanesulfonate is sourced from PubChem (CID 18671180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).