bis(4-hydroxyphenyl)-methylsulfanium;methyl sulfate

C14H16O6S2 — CID 157225413

IUPACbis(4-hydroxyphenyl)-methylsulfanium;methyl sulfate
SMILESCOS(=O)(=O)[O-].C[S+](c1ccc(O)cc1)c1ccc(O)cc1
InChIInChI=1S/C13H12O2S.CH4O4S/c1-16(12-6-2-10(14)3-7-12)13-8-4-11(15)5-9-13;1-5-6(2,3)4/h2-9H,1H3,(H-,14,15);1H3,(H,2,3,4)
InChIKeyATMBBHGFWPKBOT-UHFFFAOYSA-N
MW344.41 g/mol
LogP1.86
Rot. Bonds3

About bis(4-hydroxyphenyl)-methylsulfanium;methyl sulfate

bis(4-hydroxyphenyl)-methylsulfanium;methyl sulfate (PubChem CID 157225413) has the molecular formula C14H16O6S2 and a molecular weight of 344.41 g/mol. Its IUPAC name is bis(4-hydroxyphenyl)-methylsulfanium;methyl sulfate.

Molecular Properties

Compound Namebis(4-hydroxyphenyl)-methylsulfanium;methyl sulfate
PubChem CID157225413
Molecular FormulaC14H16O6S2
Molecular Weight344.41 g/mol
Exact Mass344.04
IUPAC Namebis(4-hydroxyphenyl)-methylsulfanium;methyl sulfate
SMILESCOS(=O)(=O)[O-].C[S+](c1ccc(O)cc1)c1ccc(O)cc1
InChIInChI=1S/C13H12O2S.CH4O4S/c1-16(12-6-2-10(14)3-7-12)13-8-4-11(15)5-9-13;1-5-6(2,3)4/h2-9H,1H3,(H-,14,15);1H3,(H,2,3,4)
InChIKeyATMBBHGFWPKBOT-UHFFFAOYSA-N
XLogP1.86
TPSA106.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.41
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of bis(4-hydroxyphenyl)-methylsulfanium;methyl sulfate?
The IUPAC name of bis(4-hydroxyphenyl)-methylsulfanium;methyl sulfate (CID 157225413) is bis(4-hydroxyphenyl)-methylsulfanium;methyl sulfate.
What is the SMILES notation for bis(4-hydroxyphenyl)-methylsulfanium;methyl sulfate?
The canonical SMILES for bis(4-hydroxyphenyl)-methylsulfanium;methyl sulfate is COS(=O)(=O)[O-].C[S+](c1ccc(O)cc1)c1ccc(O)cc1.
What is the InChIKey of bis(4-hydroxyphenyl)-methylsulfanium;methyl sulfate?
The InChIKey is ATMBBHGFWPKBOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12O2S.CH4O4S/c1-16(12-6-2-10(14)3-7-12)13-8-4-11(15)5-9-13;1-5-6(2,3)4/h2-9H,1H3,(H-,14,15);1H3,(H,2,3,4).
What are the key properties of bis(4-hydroxyphenyl)-methylsulfanium;methyl sulfate?
bis(4-hydroxyphenyl)-methylsulfanium;methyl sulfate has a molecular weight of 344.41 g/mol, XLogP of 1.86, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-hydroxyphenyl)-methylsulfanium;methyl sulfate is sourced from PubChem (CID 157225413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).