benzoyloxyperoxysulfonyl 2-(2-hydroxy-1-prop-2-enoyloxypropyl)benzoate

C20H18O11S — CID 91006316

IUPACbenzoyloxyperoxysulfonyl 2-(2-hydroxy-1-prop-2-enoyloxypropyl)benzoate
SMILESC=CC(=O)OC(c1ccccc1C(=O)OS(=O)(=O)OOOC(=O)c1ccccc1)C(C)O
InChIInChI=1S/C20H18O11S/c1-3-17(22)27-18(13(2)21)15-11-7-8-12-16(15)20(24)29-32(25,26)31-30-28-19(23)14-9-5-4-6-10-14/h3-13,18,21H,1H2,2H3
InChIKeyZTPYNAOFCPBRFF-UHFFFAOYSA-N
MW466.42 g/mol
LogP1.96
Rot. Bonds10

About benzoyloxyperoxysulfonyl 2-(2-hydroxy-1-prop-2-enoyloxypropyl)benzoate

benzoyloxyperoxysulfonyl 2-(2-hydroxy-1-prop-2-enoyloxypropyl)benzoate (PubChem CID 91006316) has the molecular formula C20H18O11S and a molecular weight of 466.42 g/mol. Its IUPAC name is benzoyloxyperoxysulfonyl 2-(2-hydroxy-1-prop-2-enoyloxypropyl)benzoate.

Molecular Properties

Compound Namebenzoyloxyperoxysulfonyl 2-(2-hydroxy-1-prop-2-enoyloxypropyl)benzoate
PubChem CID91006316
Molecular FormulaC20H18O11S
Molecular Weight466.42 g/mol
Exact Mass466.06
IUPAC Namebenzoyloxyperoxysulfonyl 2-(2-hydroxy-1-prop-2-enoyloxypropyl)benzoate
SMILESC=CC(=O)OC(c1ccccc1C(=O)OS(=O)(=O)OOOC(=O)c1ccccc1)C(C)O
InChIInChI=1S/C20H18O11S/c1-3-17(22)27-18(13(2)21)15-11-7-8-12-16(15)20(24)29-32(25,26)31-30-28-19(23)14-9-5-4-6-10-14/h3-13,18,21H,1H2,2H3
InChIKeyZTPYNAOFCPBRFF-UHFFFAOYSA-N
XLogP1.96
TPSA151.73 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.42
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

benzoyloxyperoxysulfonyl 2-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl]benzoate
CID 87115837
propan-2-yl 2-prop-2-enoylperoxycarbonylbenzoate
CID 18506015
benzoyl benzenecarboperoxoate;prop-1-ene
CID 163525367
sodium;hydride;phenoxysulfonyl benzoate
CID 174270094
2-(1-prop-2-enoyloxyethoxy)benzoic acid
CID 18934237
acetylperoxy benzenecarboperoxoate
CID 154134678
1-phenylethyl prop-2-enoate
CID 175321764
(2-oxo-2-phenyl-1-prop-2-enoyloxyethyl) prop-2-enoate
CID 153394937
1-benzoylperoxypropan-2-yl benzoate
CID 175513779
(2-cyano-2-hydroxy-1-phenylethyl) benzoate
CID 135043818
1-(2-acetyloxyphenyl)ethyl prop-2-enoate
CID 175062364
1-[2-(methylamino)phenyl]ethyl prop-2-enoate
CID 70261279

Frequently Asked Questions

What is the IUPAC name of benzoyloxyperoxysulfonyl 2-(2-hydroxy-1-prop-2-enoyloxypropyl)benzoate?
The IUPAC name of benzoyloxyperoxysulfonyl 2-(2-hydroxy-1-prop-2-enoyloxypropyl)benzoate (CID 91006316) is benzoyloxyperoxysulfonyl 2-(2-hydroxy-1-prop-2-enoyloxypropyl)benzoate.
What is the SMILES notation for benzoyloxyperoxysulfonyl 2-(2-hydroxy-1-prop-2-enoyloxypropyl)benzoate?
The canonical SMILES for benzoyloxyperoxysulfonyl 2-(2-hydroxy-1-prop-2-enoyloxypropyl)benzoate is C=CC(=O)OC(c1ccccc1C(=O)OS(=O)(=O)OOOC(=O)c1ccccc1)C(C)O.
What is the InChIKey of benzoyloxyperoxysulfonyl 2-(2-hydroxy-1-prop-2-enoyloxypropyl)benzoate?
The InChIKey is ZTPYNAOFCPBRFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18O11S/c1-3-17(22)27-18(13(2)21)15-11-7-8-12-16(15)20(24)29-32(25,26)31-30-28-19(23)14-9-5-4-6-10-14/h3-13,18,21H,1H2,2H3.
What are the key properties of benzoyloxyperoxysulfonyl 2-(2-hydroxy-1-prop-2-enoyloxypropyl)benzoate?
benzoyloxyperoxysulfonyl 2-(2-hydroxy-1-prop-2-enoyloxypropyl)benzoate has a molecular weight of 466.42 g/mol, XLogP of 1.96, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for benzoyloxyperoxysulfonyl 2-(2-hydroxy-1-prop-2-enoyloxypropyl)benzoate is sourced from PubChem (CID 91006316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).