(2-methylsulfonylphenyl)sulfonylcarbamoyl 3-phenylpropaneperoxoate

C17H17NO8S2 — CID 123358837

IUPAC(2-methylsulfonylphenyl)sulfonylcarbamoyl 3-phenylpropaneperoxoate
SMILESCS(=O)(=O)c1ccccc1S(=O)(=O)NC(=O)OOC(=O)CCc1ccccc1
InChIInChI=1S/C17H17NO8S2/c1-27(21,22)14-9-5-6-10-15(14)28(23,24)18-17(20)26-25-16(19)12-11-13-7-3-2-4-8-13/h2-10H,11-12H2,1H3,(H,18,20)
InChIKeyLXXXRYXYQVAGOB-UHFFFAOYSA-N
MW427.46 g/mol
LogP1.60
Rot. Bonds6

About (2-methylsulfonylphenyl)sulfonylcarbamoyl 3-phenylpropaneperoxoate

(2-methylsulfonylphenyl)sulfonylcarbamoyl 3-phenylpropaneperoxoate (PubChem CID 123358837) has the molecular formula C17H17NO8S2 and a molecular weight of 427.46 g/mol. Its IUPAC name is (2-methylsulfonylphenyl)sulfonylcarbamoyl 3-phenylpropaneperoxoate.

Molecular Properties

Compound Name(2-methylsulfonylphenyl)sulfonylcarbamoyl 3-phenylpropaneperoxoate
PubChem CID123358837
Molecular FormulaC17H17NO8S2
Molecular Weight427.46 g/mol
Exact Mass427.04
IUPAC Name(2-methylsulfonylphenyl)sulfonylcarbamoyl 3-phenylpropaneperoxoate
SMILESCS(=O)(=O)c1ccccc1S(=O)(=O)NC(=O)OOC(=O)CCc1ccccc1
InChIInChI=1S/C17H17NO8S2/c1-27(21,22)14-9-5-6-10-15(14)28(23,24)18-17(20)26-25-16(19)12-11-13-7-3-2-4-8-13/h2-10H,11-12H2,1H3,(H,18,20)
InChIKeyLXXXRYXYQVAGOB-UHFFFAOYSA-N
XLogP1.60
TPSA132.91 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.46
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

propan-2-yl 3-phenylpropaneperoxoate
CID 150450649
2-methylsulfonyl-N-phenylmethoxybenzenesulfonamide
CID 129056966
3-phenylpropanoyl 3-phenylpropanoate
CID 13024780
acetylene;methoxymethane;methyl 3-phenylpropanoate
CID 142087261
3-[methyl(3-phenylpropanoylperoxycarbonyl)amino]propanoic acid
CID 57097020
propanoyl 3-phenylpropanoate
CID 19437711
2-methylsulfonyl-N-(2-phenylethyl)aniline
CID 43388007
phosphono 3-phenylpropanoate
CID 57243225
[(1S)-1-phenylethyl] 3-phenylpropanoate
CID 102211488
N-[2-(4-methoxyphenyl)ethyl]-2-methylsulfonylbenzenesulfonamide
CID 55532187
[2-oxo-2-(2-phenylethylamino)ethyl] 2-methylsulfonylbenzoate
CID 18080788
benzyl 3-(3-methylsulfonylphenyl)propanoate
CID 174937202

Frequently Asked Questions

What is the IUPAC name of (2-methylsulfonylphenyl)sulfonylcarbamoyl 3-phenylpropaneperoxoate?
The IUPAC name of (2-methylsulfonylphenyl)sulfonylcarbamoyl 3-phenylpropaneperoxoate (CID 123358837) is (2-methylsulfonylphenyl)sulfonylcarbamoyl 3-phenylpropaneperoxoate.
What is the SMILES notation for (2-methylsulfonylphenyl)sulfonylcarbamoyl 3-phenylpropaneperoxoate?
The canonical SMILES for (2-methylsulfonylphenyl)sulfonylcarbamoyl 3-phenylpropaneperoxoate is CS(=O)(=O)c1ccccc1S(=O)(=O)NC(=O)OOC(=O)CCc1ccccc1.
What is the InChIKey of (2-methylsulfonylphenyl)sulfonylcarbamoyl 3-phenylpropaneperoxoate?
The InChIKey is LXXXRYXYQVAGOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO8S2/c1-27(21,22)14-9-5-6-10-15(14)28(23,24)18-17(20)26-25-16(19)12-11-13-7-3-2-4-8-13/h2-10H,11-12H2,1H3,(H,18,20).
What are the key properties of (2-methylsulfonylphenyl)sulfonylcarbamoyl 3-phenylpropaneperoxoate?
(2-methylsulfonylphenyl)sulfonylcarbamoyl 3-phenylpropaneperoxoate has a molecular weight of 427.46 g/mol, XLogP of 1.60, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methylsulfonylphenyl)sulfonylcarbamoyl 3-phenylpropaneperoxoate is sourced from PubChem (CID 123358837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).