sodium;2-benzoyl-6-methoxybenzenesulfonoperoxoic acid;hydride

C14H13NaO6S — CID 173081340

IUPACsodium;2-benzoyl-6-methoxybenzenesulfonoperoxoic acid;hydride
SMILESCOc1cccc(C(=O)c2ccccc2)c1S(=O)(=O)OO.[H-].[Na+]
InChIInChI=1S/C14H12O6S.Na.H/c1-19-12-9-5-8-11(14(12)21(17,18)20-16)13(15)10-6-3-2-4-7-10;;/h2-9,16H,1H3;;/q;+1;-1
InChIKeyAATBZKHWSOWVFI-UHFFFAOYSA-N
MW332.31 g/mol
LogP-0.78
Rot. Bonds5

About sodium;2-benzoyl-6-methoxybenzenesulfonoperoxoic acid;hydride

sodium;2-benzoyl-6-methoxybenzenesulfonoperoxoic acid;hydride (PubChem CID 173081340) has the molecular formula C14H13NaO6S and a molecular weight of 332.31 g/mol. Its IUPAC name is sodium;2-benzoyl-6-methoxybenzenesulfonoperoxoic acid;hydride.

Molecular Properties

Compound Namesodium;2-benzoyl-6-methoxybenzenesulfonoperoxoic acid;hydride
PubChem CID173081340
Molecular FormulaC14H13NaO6S
Molecular Weight332.31 g/mol
Exact Mass332.03
IUPAC Namesodium;2-benzoyl-6-methoxybenzenesulfonoperoxoic acid;hydride
SMILESCOc1cccc(C(=O)c2ccccc2)c1S(=O)(=O)OO.[H-].[Na+]
InChIInChI=1S/C14H12O6S.Na.H/c1-19-12-9-5-8-11(14(12)21(17,18)20-16)13(15)10-6-3-2-4-7-10;;/h2-9,16H,1H3;;/q;+1;-1
InChIKeyAATBZKHWSOWVFI-UHFFFAOYSA-N
XLogP-0.78
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.31
LogP ≤ 5-0.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-iodo-3-methoxyphenyl)-phenylmethanone
CID 134227112
(2-amino-3-methoxyphenyl)-phenylmethanone
CID 18185399
[2-(2-methoxyphenoxy)phenyl]-phenylmethanone
CID 157433245
5-benzoyl-2-methoxybenzenesulfonoperoxoic acid
CID 18779398
2-benzoyl-5-methoxybenzenesulfonoperoxoic acid
CID 23023842
disodium;6-benzoyl-3,4-dimethoxybenzene-1,2-disulfonoperoxoate
CID 87207132
(3-methoxynaphthalen-2-yl)-phenylmethanone
CID 15855764
(2-methoxyphenyl)-(4-methylsulfonylphenyl)methanone
CID 114962795
methyl 4-(2-methoxybenzoyl)benzoate
CID 22408243
(2-benzoyl-3,4-dimethoxyphenyl)-phenylmethanone
CID 175021550
5-benzoyl-4-methoxy-2-methylbenzenesulfonic acid
CID 54230664
(10-methoxyphenanthridin-6-yl)-phenylmethanone
CID 132851080

Frequently Asked Questions

What is the IUPAC name of sodium;2-benzoyl-6-methoxybenzenesulfonoperoxoic acid;hydride?
The IUPAC name of sodium;2-benzoyl-6-methoxybenzenesulfonoperoxoic acid;hydride (CID 173081340) is sodium;2-benzoyl-6-methoxybenzenesulfonoperoxoic acid;hydride.
What is the SMILES notation for sodium;2-benzoyl-6-methoxybenzenesulfonoperoxoic acid;hydride?
The canonical SMILES for sodium;2-benzoyl-6-methoxybenzenesulfonoperoxoic acid;hydride is COc1cccc(C(=O)c2ccccc2)c1S(=O)(=O)OO.[H-].[Na+].
What is the InChIKey of sodium;2-benzoyl-6-methoxybenzenesulfonoperoxoic acid;hydride?
The InChIKey is AATBZKHWSOWVFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12O6S.Na.H/c1-19-12-9-5-8-11(14(12)21(17,18)20-16)13(15)10-6-3-2-4-7-10;;/h2-9,16H,1H3;;/q;+1;-1.
What are the key properties of sodium;2-benzoyl-6-methoxybenzenesulfonoperoxoic acid;hydride?
sodium;2-benzoyl-6-methoxybenzenesulfonoperoxoic acid;hydride has a molecular weight of 332.31 g/mol, XLogP of -0.78, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;2-benzoyl-6-methoxybenzenesulfonoperoxoic acid;hydride is sourced from PubChem (CID 173081340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).