dimethyl(phenyl)sulfanium;methanesulfonate

C9H14O3S2 — CID 158678678

IUPACdimethyl(phenyl)sulfanium;methanesulfonate
SMILESCS(=O)(=O)[O-].C[S+](C)c1ccccc1
InChIInChI=1S/C8H11S.CH4O3S/c1-9(2)8-6-4-3-5-7-8;1-5(2,3)4/h3-7H,1-2H3;1H3,(H,2,3,4)/q+1;/p-1
InChIKeyIEVNDWUVTQCTFE-UHFFFAOYSA-M
MW234.34 g/mol
LogP1.08
Rot. Bonds1

About dimethyl(phenyl)sulfanium;methanesulfonate

dimethyl(phenyl)sulfanium;methanesulfonate (PubChem CID 158678678) has the molecular formula C9H14O3S2 and a molecular weight of 234.34 g/mol. Its IUPAC name is dimethyl(phenyl)sulfanium;methanesulfonate.

Molecular Properties

Compound Namedimethyl(phenyl)sulfanium;methanesulfonate
PubChem CID158678678
Molecular FormulaC9H14O3S2
Molecular Weight234.34 g/mol
Exact Mass234.04
IUPAC Namedimethyl(phenyl)sulfanium;methanesulfonate
SMILESCS(=O)(=O)[O-].C[S+](C)c1ccccc1
InChIInChI=1S/C8H11S.CH4O3S/c1-9(2)8-6-4-3-5-7-8;1-5(2,3)4/h3-7H,1-2H3;1H3,(H,2,3,4)/q+1;/p-1
InChIKeyIEVNDWUVTQCTFE-UHFFFAOYSA-M
XLogP1.08
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.34
LogP ≤ 51.08
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': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

dimethyl(phenyl)sulfanium;hydron;sulfate
CID 23149376
benzenesulfonate;dimethyl(phenyl)sulfanium
CID 87671613
(4-hydroxyphenyl)-dimethylsulfanium;methanesulfonate
CID 159079015
benzene;ethane;methanesulfonate
CID 90804134
ethane;methanesulfonate;naphthalene
CID 91264574
gold(1+);methanesulfonate;triphenylphosphane
CID 172719682
bis(dimethyl(phenyl)sulfanium);trifluoromethanesulfonate;2,3,4-trimethylbenzenesulfonate
CID 159165480
benzene;benzenesulfonate;ethane
CID 157453988
benzenesulfonate;ethane
CID 91434520
(4-dimethylsulfoniophenyl)-dimethylsulfanium
CID 2751903
aluminum;benzene;benzenesulfonate
CID 174875104
benzenesulfonate;thorium(4+)
CID 158251260

Frequently Asked Questions

What is the IUPAC name of dimethyl(phenyl)sulfanium;methanesulfonate?
The IUPAC name of dimethyl(phenyl)sulfanium;methanesulfonate (CID 158678678) is dimethyl(phenyl)sulfanium;methanesulfonate.
What is the SMILES notation for dimethyl(phenyl)sulfanium;methanesulfonate?
The canonical SMILES for dimethyl(phenyl)sulfanium;methanesulfonate is CS(=O)(=O)[O-].C[S+](C)c1ccccc1.
What is the InChIKey of dimethyl(phenyl)sulfanium;methanesulfonate?
The InChIKey is IEVNDWUVTQCTFE-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H11S.CH4O3S/c1-9(2)8-6-4-3-5-7-8;1-5(2,3)4/h3-7H,1-2H3;1H3,(H,2,3,4)/q+1;/p-1.
What are the key properties of dimethyl(phenyl)sulfanium;methanesulfonate?
dimethyl(phenyl)sulfanium;methanesulfonate has a molecular weight of 234.34 g/mol, XLogP of 1.08, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl(phenyl)sulfanium;methanesulfonate is sourced from PubChem (CID 158678678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).