dimethyl(phenyl)sulfanium;hydron;sulfate

C8H12O4S2 — CID 23149376

IUPACdimethyl(phenyl)sulfanium;hydron;sulfate
SMILESC[S+](C)c1ccccc1.O=S(=O)([O-])[O-].[H+]
InChIInChI=1S/C8H11S.H2O4S/c1-9(2)8-6-4-3-5-7-8;1-5(2,3)4/h3-7H,1-2H3;(H2,1,2,3,4)/q+1;/p-1
InChIKeyPPULPJBHJWZWAG-UHFFFAOYSA-M
MW236.31 g/mol
LogP0.70
Rot. Bonds1

About dimethyl(phenyl)sulfanium;hydron;sulfate

dimethyl(phenyl)sulfanium;hydron;sulfate (PubChem CID 23149376) has the molecular formula C8H12O4S2 and a molecular weight of 236.31 g/mol. Its IUPAC name is dimethyl(phenyl)sulfanium;hydron;sulfate.

Molecular Properties

Compound Namedimethyl(phenyl)sulfanium;hydron;sulfate
PubChem CID23149376
Molecular FormulaC8H12O4S2
Molecular Weight236.31 g/mol
Exact Mass236.02
IUPAC Namedimethyl(phenyl)sulfanium;hydron;sulfate
SMILESC[S+](C)c1ccccc1.O=S(=O)([O-])[O-].[H+]
InChIInChI=1S/C8H11S.H2O4S/c1-9(2)8-6-4-3-5-7-8;1-5(2,3)4/h3-7H,1-2H3;(H2,1,2,3,4)/q+1;/p-1
InChIKeyPPULPJBHJWZWAG-UHFFFAOYSA-M
XLogP0.70
TPSA80.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 50.70
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': 'sulphate', 'substructure': 'N/A'}

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Related Compounds

Thioanisole
CID 7520
Fluoresone
CID 71814
Methyl phenyl sulfone
CID 18369
1,1'-(1,2-Ethanediylbis(sulfonyl))bis(benzene)
CID 69036
(2-Propen-1-ylsulfonyl)benzene
CID 85330
Phenyl Vinyl Sulfide
CID 74572
Phenyl vinyl sulfone
CID 79664
(Ethylthio)benzene
CID 12144
Methyl phenyl sulfoxide
CID 14516
(Ethylsulphonyl)benzene
CID 69032
Bis(phenylsulfonyl)methane
CID 76948
Phenyl propyl sulfide
CID 13407

Frequently Asked Questions

What is the IUPAC name of dimethyl(phenyl)sulfanium;hydron;sulfate?
The IUPAC name of dimethyl(phenyl)sulfanium;hydron;sulfate (CID 23149376) is dimethyl(phenyl)sulfanium;hydron;sulfate.
What is the SMILES notation for dimethyl(phenyl)sulfanium;hydron;sulfate?
The canonical SMILES for dimethyl(phenyl)sulfanium;hydron;sulfate is C[S+](C)c1ccccc1.O=S(=O)([O-])[O-].[H+].
What is the InChIKey of dimethyl(phenyl)sulfanium;hydron;sulfate?
The InChIKey is PPULPJBHJWZWAG-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H11S.H2O4S/c1-9(2)8-6-4-3-5-7-8;1-5(2,3)4/h3-7H,1-2H3;(H2,1,2,3,4)/q+1;/p-1.
What are the key properties of dimethyl(phenyl)sulfanium;hydron;sulfate?
dimethyl(phenyl)sulfanium;hydron;sulfate has a molecular weight of 236.31 g/mol, XLogP of 0.70, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl(phenyl)sulfanium;hydron;sulfate is sourced from PubChem (CID 23149376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).