(4-hydroxyphenyl)-dimethylsulfanium;methanesulfonate

C9H14O4S2 — CID 159079015

IUPAC(4-hydroxyphenyl)-dimethylsulfanium;methanesulfonate
SMILESCS(=O)(=O)[O-].C[S+](C)c1ccc(O)cc1
InChIInChI=1S/C8H10OS.CH4O3S/c1-10(2)8-5-3-7(9)4-6-8;1-5(2,3)4/h3-6H,1-2H3;1H3,(H,2,3,4)
InChIKeyKAPTYSVCSRPVSN-UHFFFAOYSA-N
MW250.34 g/mol
LogP0.79
Rot. Bonds1

About (4-hydroxyphenyl)-dimethylsulfanium;methanesulfonate

(4-hydroxyphenyl)-dimethylsulfanium;methanesulfonate (PubChem CID 159079015) has the molecular formula C9H14O4S2 and a molecular weight of 250.34 g/mol. Its IUPAC name is (4-hydroxyphenyl)-dimethylsulfanium;methanesulfonate.

Molecular Properties

Compound Name(4-hydroxyphenyl)-dimethylsulfanium;methanesulfonate
PubChem CID159079015
Molecular FormulaC9H14O4S2
Molecular Weight250.34 g/mol
Exact Mass250.03
IUPAC Name(4-hydroxyphenyl)-dimethylsulfanium;methanesulfonate
SMILESCS(=O)(=O)[O-].C[S+](C)c1ccc(O)cc1
InChIInChI=1S/C8H10OS.CH4O3S/c1-10(2)8-5-3-7(9)4-6-8;1-5(2,3)4/h3-6H,1-2H3;1H3,(H,2,3,4)
InChIKeyKAPTYSVCSRPVSN-UHFFFAOYSA-N
XLogP0.79
TPSA77.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 50.79
H-Bond Donors ≤ 51
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'}

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Frequently Asked Questions

What is the IUPAC name of (4-hydroxyphenyl)-dimethylsulfanium;methanesulfonate?
The IUPAC name of (4-hydroxyphenyl)-dimethylsulfanium;methanesulfonate (CID 159079015) is (4-hydroxyphenyl)-dimethylsulfanium;methanesulfonate.
What is the SMILES notation for (4-hydroxyphenyl)-dimethylsulfanium;methanesulfonate?
The canonical SMILES for (4-hydroxyphenyl)-dimethylsulfanium;methanesulfonate is CS(=O)(=O)[O-].C[S+](C)c1ccc(O)cc1.
What is the InChIKey of (4-hydroxyphenyl)-dimethylsulfanium;methanesulfonate?
The InChIKey is KAPTYSVCSRPVSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10OS.CH4O3S/c1-10(2)8-5-3-7(9)4-6-8;1-5(2,3)4/h3-6H,1-2H3;1H3,(H,2,3,4).
What are the key properties of (4-hydroxyphenyl)-dimethylsulfanium;methanesulfonate?
(4-hydroxyphenyl)-dimethylsulfanium;methanesulfonate has a molecular weight of 250.34 g/mol, XLogP of 0.79, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-hydroxyphenyl)-dimethylsulfanium;methanesulfonate is sourced from PubChem (CID 159079015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).