methyl 2-methylsulfonyloxy-2-phenylacetate

C10H12O5S — CID 572442

IUPACmethyl 2-methylsulfonyloxy-2-phenylacetate
SMILESCOC(=O)C(OS(C)(=O)=O)c1ccccc1
InChIInChI=1S/C10H12O5S/c1-14-10(11)9(15-16(2,12)13)8-6-4-3-5-7-8/h3-7,9H,1-2H3
InChIKeyCXCJKSOSQLMDDM-UHFFFAOYSA-N
MW244.27 g/mol
LogP0.88
Rot. Bonds4

About methyl 2-methylsulfonyloxy-2-phenylacetate

methyl 2-methylsulfonyloxy-2-phenylacetate (PubChem CID 572442) has the molecular formula C10H12O5S and a molecular weight of 244.27 g/mol. Its IUPAC name is methyl 2-methylsulfonyloxy-2-phenylacetate.

Molecular Properties

Compound Namemethyl 2-methylsulfonyloxy-2-phenylacetate
PubChem CID572442
Molecular FormulaC10H12O5S
Molecular Weight244.27 g/mol
Exact Mass244.04
IUPAC Namemethyl 2-methylsulfonyloxy-2-phenylacetate
SMILESCOC(=O)C(OS(C)(=O)=O)c1ccccc1
InChIInChI=1S/C10H12O5S/c1-14-10(11)9(15-16(2,12)13)8-6-4-3-5-7-8/h3-7,9H,1-2H3
InChIKeyCXCJKSOSQLMDDM-UHFFFAOYSA-N
XLogP0.88
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.27
LogP ≤ 50.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-methylsulfonyloxy-2-phenylacetate?
The IUPAC name of methyl 2-methylsulfonyloxy-2-phenylacetate (CID 572442) is methyl 2-methylsulfonyloxy-2-phenylacetate.
What is the SMILES notation for methyl 2-methylsulfonyloxy-2-phenylacetate?
The canonical SMILES for methyl 2-methylsulfonyloxy-2-phenylacetate is COC(=O)C(OS(C)(=O)=O)c1ccccc1.
What is the InChIKey of methyl 2-methylsulfonyloxy-2-phenylacetate?
The InChIKey is CXCJKSOSQLMDDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O5S/c1-14-10(11)9(15-16(2,12)13)8-6-4-3-5-7-8/h3-7,9H,1-2H3.
What are the key properties of methyl 2-methylsulfonyloxy-2-phenylacetate?
methyl 2-methylsulfonyloxy-2-phenylacetate has a molecular weight of 244.27 g/mol, XLogP of 0.88, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methylsulfonyloxy-2-phenylacetate is sourced from PubChem (CID 572442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).