disodium;6-benzoyl-3,4-dimethoxybenzene-1,2-disulfonoperoxoate

C15H12Na2O11S2 — CID 87207132

IUPACdisodium;6-benzoyl-3,4-dimethoxybenzene-1,2-disulfonoperoxoate
SMILESCOc1cc(C(=O)c2ccccc2)c(S(=O)(=O)O[O-])c(S(=O)(=O)O[O-])c1OC.[Na+].[Na+]
InChIInChI=1S/C15H14O11S2.2Na/c1-23-11-8-10(12(16)9-6-4-3-5-7-9)14(27(19,20)25-17)15(13(11)24-2)28(21,22)26-18;;/h3-8,17-18H,1-2H3;;/q;2*+1/p-2
InChIKeyOLQFZTLYZAMQIV-UHFFFAOYSA-L
MW478.36 g/mol
LogP-7.10
Rot. Bonds8

About disodium;6-benzoyl-3,4-dimethoxybenzene-1,2-disulfonoperoxoate

disodium;6-benzoyl-3,4-dimethoxybenzene-1,2-disulfonoperoxoate (PubChem CID 87207132) has the molecular formula C15H12Na2O11S2 and a molecular weight of 478.36 g/mol. Its IUPAC name is disodium;6-benzoyl-3,4-dimethoxybenzene-1,2-disulfonoperoxoate.

Molecular Properties

Compound Namedisodium;6-benzoyl-3,4-dimethoxybenzene-1,2-disulfonoperoxoate
PubChem CID87207132
Molecular FormulaC15H12Na2O11S2
Molecular Weight478.36 g/mol
Exact Mass477.96
IUPAC Namedisodium;6-benzoyl-3,4-dimethoxybenzene-1,2-disulfonoperoxoate
SMILESCOc1cc(C(=O)c2ccccc2)c(S(=O)(=O)O[O-])c(S(=O)(=O)O[O-])c1OC.[Na+].[Na+]
InChIInChI=1S/C15H14O11S2.2Na/c1-23-11-8-10(12(16)9-6-4-3-5-7-9)14(27(19,20)25-17)15(13(11)24-2)28(21,22)26-18;;/h3-8,17-18H,1-2H3;;/q;2*+1/p-2
InChIKeyOLQFZTLYZAMQIV-UHFFFAOYSA-L
XLogP-7.10
TPSA168.39 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.36
LogP ≤ 5-7.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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

(2-hydroxy-3,5-dimethoxy-4-methylphenyl)-phenylmethanone
CID 174443655
sodium;2-benzoyl-6-methoxybenzenesulfonoperoxoic acid;hydride
CID 173081340
(2-benzoyl-3,4-dimethoxyphenyl)-phenylmethanone
CID 175021550
[2-(hydroxymethyl)-3,4-dimethoxyphenyl]-phenylmethanone
CID 58297973
(3-methoxynaphthalen-2-yl)-phenylmethanone
CID 15855764
(2-benzoyl-4,5-dimethoxyphenyl) benzoate
CID 141249986
(2-benzoyl-4,6-dimethoxyphenyl) benzoate
CID 141250031
(4-methylphenyl)-(3,4,5-trimethoxy-2-phenylphenyl)methanone
CID 71574701
(2-hydroxy-5-methoxy-4-methylphenyl)-phenylmethanone;methane
CID 175255493
5-benzoyl-4-hydroxy-2-methoxybenzenesulfonic acid
CID 19988
5-benzoyl-4-hydroxy-2-methoxybenzenesulfonic acid
CID 87073687
5-benzoyl-4-methoxy-2-methylbenzenesulfonic acid
CID 54230664

Frequently Asked Questions

What is the IUPAC name of disodium;6-benzoyl-3,4-dimethoxybenzene-1,2-disulfonoperoxoate?
The IUPAC name of disodium;6-benzoyl-3,4-dimethoxybenzene-1,2-disulfonoperoxoate (CID 87207132) is disodium;6-benzoyl-3,4-dimethoxybenzene-1,2-disulfonoperoxoate.
What is the SMILES notation for disodium;6-benzoyl-3,4-dimethoxybenzene-1,2-disulfonoperoxoate?
The canonical SMILES for disodium;6-benzoyl-3,4-dimethoxybenzene-1,2-disulfonoperoxoate is COc1cc(C(=O)c2ccccc2)c(S(=O)(=O)O[O-])c(S(=O)(=O)O[O-])c1OC.[Na+].[Na+].
What is the InChIKey of disodium;6-benzoyl-3,4-dimethoxybenzene-1,2-disulfonoperoxoate?
The InChIKey is OLQFZTLYZAMQIV-UHFFFAOYSA-L. The full InChI is InChI=1S/C15H14O11S2.2Na/c1-23-11-8-10(12(16)9-6-4-3-5-7-9)14(27(19,20)25-17)15(13(11)24-2)28(21,22)26-18;;/h3-8,17-18H,1-2H3;;/q;2*+1/p-2.
What are the key properties of disodium;6-benzoyl-3,4-dimethoxybenzene-1,2-disulfonoperoxoate?
disodium;6-benzoyl-3,4-dimethoxybenzene-1,2-disulfonoperoxoate has a molecular weight of 478.36 g/mol, XLogP of -7.10, 8 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;6-benzoyl-3,4-dimethoxybenzene-1,2-disulfonoperoxoate is sourced from PubChem (CID 87207132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).