[methyl(phenyl)sulfonio]formate

C8H8O2S — CID 58689606

IUPAC[methyl(phenyl)sulfonio]formate
SMILESC[S+](C(=O)[O-])c1ccccc1
InChIInChI=1S/C8H8O2S/c1-11(8(9)10)7-5-3-2-4-6-7/h2-6H,1H3
InChIKeyHCGPESBXHIMYHP-UHFFFAOYSA-N
MW168.22 g/mol
LogP0.64
Rot. Bonds1

About [methyl(phenyl)sulfonio]formate

[methyl(phenyl)sulfonio]formate (PubChem CID 58689606) has the molecular formula C8H8O2S and a molecular weight of 168.22 g/mol. Its IUPAC name is [methyl(phenyl)sulfonio]formate.

Molecular Properties

Compound Name[methyl(phenyl)sulfonio]formate
PubChem CID58689606
Molecular FormulaC8H8O2S
Molecular Weight168.22 g/mol
Exact Mass168.02
IUPAC Name[methyl(phenyl)sulfonio]formate
SMILESC[S+](C(=O)[O-])c1ccccc1
InChIInChI=1S/C8H8O2S/c1-11(8(9)10)7-5-3-2-4-6-7/h2-6H,1H3
InChIKeyHCGPESBXHIMYHP-UHFFFAOYSA-N
XLogP0.64
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.22
LogP ≤ 50.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [methyl(phenyl)sulfonio]formate?
The IUPAC name of [methyl(phenyl)sulfonio]formate (CID 58689606) is [methyl(phenyl)sulfonio]formate.
What is the SMILES notation for [methyl(phenyl)sulfonio]formate?
The canonical SMILES for [methyl(phenyl)sulfonio]formate is C[S+](C(=O)[O-])c1ccccc1.
What is the InChIKey of [methyl(phenyl)sulfonio]formate?
The InChIKey is HCGPESBXHIMYHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8O2S/c1-11(8(9)10)7-5-3-2-4-6-7/h2-6H,1H3.
What are the key properties of [methyl(phenyl)sulfonio]formate?
[methyl(phenyl)sulfonio]formate has a molecular weight of 168.22 g/mol, XLogP of 0.64, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [methyl(phenyl)sulfonio]formate is sourced from PubChem (CID 58689606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).