benzoyloxyperoxysulfonyl 2-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl]benzoate

C21H20O11S — CID 87115837

IUPACbenzoyloxyperoxysulfonyl 2-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl]benzoate
SMILESC=C(C)C(=O)OCC(O)Cc1ccccc1C(=O)OS(=O)(=O)OOOC(=O)c1ccccc1
InChIInChI=1S/C21H20O11S/c1-14(2)19(23)28-13-17(22)12-16-10-6-7-11-18(16)21(25)30-33(26,27)32-31-29-20(24)15-8-4-3-5-9-15/h3-11,17,22H,1,12-13H2,2H3
InChIKeyQTDBCUALGUWXEL-UHFFFAOYSA-N
MW480.45 g/mol
LogP1.83
Rot. Bonds11

About benzoyloxyperoxysulfonyl 2-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl]benzoate

benzoyloxyperoxysulfonyl 2-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl]benzoate (PubChem CID 87115837) has the molecular formula C21H20O11S and a molecular weight of 480.45 g/mol. Its IUPAC name is benzoyloxyperoxysulfonyl 2-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl]benzoate.

Molecular Properties

Compound Namebenzoyloxyperoxysulfonyl 2-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl]benzoate
PubChem CID87115837
Molecular FormulaC21H20O11S
Molecular Weight480.45 g/mol
Exact Mass480.07
IUPAC Namebenzoyloxyperoxysulfonyl 2-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl]benzoate
SMILESC=C(C)C(=O)OCC(O)Cc1ccccc1C(=O)OS(=O)(=O)OOOC(=O)c1ccccc1
InChIInChI=1S/C21H20O11S/c1-14(2)19(23)28-13-17(22)12-16-10-6-7-11-18(16)21(25)30-33(26,27)32-31-29-20(24)15-8-4-3-5-9-15/h3-11,17,22H,1,12-13H2,2H3
InChIKeyQTDBCUALGUWXEL-UHFFFAOYSA-N
XLogP1.83
TPSA151.73 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.45
LogP ≤ 51.83
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-1-prop-2-enoyloxypropyl)benzoate
CID 91006316
[2-hydroxy-3-[2-[2-[2-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl]phenyl]propan-2-yl]phenyl]propyl] 2-methylprop-2-enoate
CID 154273531
[3-(4-benzoyl-3-hydroxyphenyl)-2-hydroxypropyl] 2-methylprop-2-enoate
CID 22102020
(2-hydroxy-3-prop-2-enoyloxypropyl) 2-methylprop-2-enoate;phthalic acid
CID 174553100
1-O-(2,4-dihydroxybutyl) 2-O-(2-methylprop-2-enoyl) benzene-1,2-dicarboxylate
CID 174428946
2,3-dihydroxypropyl 2-methylprop-2-enoate;phenylboronic acid
CID 174989633
benzoyl benzenecarboperoxoate;butyl 2-methylprop-2-enoate
CID 21486215
[4-(4-benzylphenyl)-2-hydroxybutyl] 2-methylprop-2-enoate;1-(4-benzylphenyl)-3-methylbut-3-en-2-one
CID 159509020
bis[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 4,6-diacetylbenzene-1,3-dicarboxylate
CID 134575101
1-O-(2-hydroxypentyl) 2-O-(2-methylprop-2-enoyl) benzene-1,2-dicarboxylate
CID 87264086
[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 4-(trifluoromethoxy)benzoate
CID 177277344
(1-hydroxy-3-phenoxypropan-2-yl) 2-methylprop-2-enoate;(2-hydroxy-3-phenoxypropyl) 2-methylprop-2-enoate
CID 160914554

Frequently Asked Questions

What is the IUPAC name of benzoyloxyperoxysulfonyl 2-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl]benzoate?
The IUPAC name of benzoyloxyperoxysulfonyl 2-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl]benzoate (CID 87115837) is benzoyloxyperoxysulfonyl 2-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl]benzoate.
What is the SMILES notation for benzoyloxyperoxysulfonyl 2-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl]benzoate?
The canonical SMILES for benzoyloxyperoxysulfonyl 2-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl]benzoate is C=C(C)C(=O)OCC(O)Cc1ccccc1C(=O)OS(=O)(=O)OOOC(=O)c1ccccc1.
What is the InChIKey of benzoyloxyperoxysulfonyl 2-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl]benzoate?
The InChIKey is QTDBCUALGUWXEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20O11S/c1-14(2)19(23)28-13-17(22)12-16-10-6-7-11-18(16)21(25)30-33(26,27)32-31-29-20(24)15-8-4-3-5-9-15/h3-11,17,22H,1,12-13H2,2H3.
What are the key properties of benzoyloxyperoxysulfonyl 2-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl]benzoate?
benzoyloxyperoxysulfonyl 2-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl]benzoate has a molecular weight of 480.45 g/mol, XLogP of 1.83, 11 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for benzoyloxyperoxysulfonyl 2-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl]benzoate is sourced from PubChem (CID 87115837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).