phenyl 2-methylsulfonyloxy-2-phenylacetate

C15H14O5S — CID 118035163

IUPACphenyl 2-methylsulfonyloxy-2-phenylacetate
SMILESCS(=O)(=O)OC(C(=O)Oc1ccccc1)c1ccccc1
InChIInChI=1S/C15H14O5S/c1-21(17,18)20-14(12-8-4-2-5-9-12)15(16)19-13-10-6-3-7-11-13/h2-11,14H,1H3
InChIKeyQMLHZSSTTFFKHP-UHFFFAOYSA-N
MW306.34 g/mol
LogP2.31
Rot. Bonds5

About phenyl 2-methylsulfonyloxy-2-phenylacetate

phenyl 2-methylsulfonyloxy-2-phenylacetate (PubChem CID 118035163) has the molecular formula C15H14O5S and a molecular weight of 306.34 g/mol. Its IUPAC name is phenyl 2-methylsulfonyloxy-2-phenylacetate.

Molecular Properties

Compound Namephenyl 2-methylsulfonyloxy-2-phenylacetate
PubChem CID118035163
Molecular FormulaC15H14O5S
Molecular Weight306.34 g/mol
Exact Mass306.06
IUPAC Namephenyl 2-methylsulfonyloxy-2-phenylacetate
SMILESCS(=O)(=O)OC(C(=O)Oc1ccccc1)c1ccccc1
InChIInChI=1S/C15H14O5S/c1-21(17,18)20-14(12-8-4-2-5-9-12)15(16)19-13-10-6-3-7-11-13/h2-11,14H,1H3
InChIKeyQMLHZSSTTFFKHP-UHFFFAOYSA-N
XLogP2.31
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.34
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2-amino-2-oxo-1-phenylethyl) methanesulfonate
CID 57276683
(2-oxo-2-phenoxy-1-phenylethyl) benzoate
CID 57212874
(4-methoxyphenyl) (2S)-2-acetyloxy-2-phenylacetate
CID 102577965
phenyl (2R)-2-hydroxy-2-phenylacetate
CID 15685596
phenyl 3-oxo-2-phenylbutanoate
CID 22555082
[(1S,2S)-2-amino-1,2-diphenylethyl] methanesulfonate
CID 101113765
phenyl (2R,3R)-3-hydroxy-2-methyl-3-phenylpropanoate
CID 10978067
[(1S)-1-phenylethyl] methanesulfonate
CID 59868703
phenyl 3-amino-2-hydroxybutanoate
CID 174562761
2-phenyl-2-sulfamoyloxyacetic acid
CID 19108711
phenyl 3-hydroxy-2-[hydroxy(phenyl)methyl]-3-phenylpropanoate
CID 101200138
1,3-dioxo-1-phenoxybutane-2-sulfonic acid
CID 57249591

Frequently Asked Questions

What is the IUPAC name of phenyl 2-methylsulfonyloxy-2-phenylacetate?
The IUPAC name of phenyl 2-methylsulfonyloxy-2-phenylacetate (CID 118035163) is phenyl 2-methylsulfonyloxy-2-phenylacetate.
What is the SMILES notation for phenyl 2-methylsulfonyloxy-2-phenylacetate?
The canonical SMILES for phenyl 2-methylsulfonyloxy-2-phenylacetate is CS(=O)(=O)OC(C(=O)Oc1ccccc1)c1ccccc1.
What is the InChIKey of phenyl 2-methylsulfonyloxy-2-phenylacetate?
The InChIKey is QMLHZSSTTFFKHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14O5S/c1-21(17,18)20-14(12-8-4-2-5-9-12)15(16)19-13-10-6-3-7-11-13/h2-11,14H,1H3.
What are the key properties of phenyl 2-methylsulfonyloxy-2-phenylacetate?
phenyl 2-methylsulfonyloxy-2-phenylacetate has a molecular weight of 306.34 g/mol, XLogP of 2.31, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 2-methylsulfonyloxy-2-phenylacetate is sourced from PubChem (CID 118035163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).