2-benzoyl-5-methoxybenzenesulfonoperoxoic acid

C14H12O6S — CID 23023842

IUPAC2-benzoyl-5-methoxybenzenesulfonoperoxoic acid
SMILESCOc1ccc(C(=O)c2ccccc2)c(S(=O)(=O)OO)c1
InChIInChI=1S/C14H12O6S/c1-19-11-7-8-12(13(9-11)21(17,18)20-16)14(15)10-5-3-2-4-6-10/h2-9,16H,1H3
InChIKeySKSXCERUXKCHPQ-UHFFFAOYSA-N
MW308.31 g/mol
LogP2.10
Rot. Bonds5

About 2-benzoyl-5-methoxybenzenesulfonoperoxoic acid

2-benzoyl-5-methoxybenzenesulfonoperoxoic acid (PubChem CID 23023842) has the molecular formula C14H12O6S and a molecular weight of 308.31 g/mol. Its IUPAC name is 2-benzoyl-5-methoxybenzenesulfonoperoxoic acid.

Molecular Properties

Compound Name2-benzoyl-5-methoxybenzenesulfonoperoxoic acid
PubChem CID23023842
Molecular FormulaC14H12O6S
Molecular Weight308.31 g/mol
Exact Mass308.04
IUPAC Name2-benzoyl-5-methoxybenzenesulfonoperoxoic acid
SMILESCOc1ccc(C(=O)c2ccccc2)c(S(=O)(=O)OO)c1
InChIInChI=1S/C14H12O6S/c1-19-11-7-8-12(13(9-11)21(17,18)20-16)14(15)10-5-3-2-4-6-10/h2-9,16H,1H3
InChIKeySKSXCERUXKCHPQ-UHFFFAOYSA-N
XLogP2.10
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.31
LogP ≤ 52.10
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-hydroxy-4-methoxyphenyl)-phenylmethanone;(4-methoxyphenyl)-phenylmethanone
CID 159601745
CID 172864174
CID 172864174
CID 175499515
CID 175499515
5-benzoyl-2-methoxybenzenesulfonoperoxoic acid
CID 18779398
formaldehyde;bis((2-hydroxy-4-methoxyphenyl)-(2-hydroxyphenyl)methanone);bis((2-hydroxy-4-methoxyphenyl)-phenylmethanone)
CID 158936805
(2-butoxy-4-methoxyphenyl)-phenylmethanone
CID 18335918
[4-[2,2-bis(4-methoxyphenyl)-1-phenylethenyl]phenyl]-phenylmethanone
CID 134955229
N-(2-benzoyl-5-bromophenyl)-4-methoxybenzenesulfonamide
CID 11212994
(2-hydroxy-4-methoxyphenyl)-(4-phenylphenyl)methanone
CID 13466519
5-methoxy-2-(4-phenylbenzoyl)benzoic acid
CID 69209013
sodium;2-benzoyl-6-methoxybenzenesulfonoperoxoic acid;hydride
CID 173081340
(3-methoxynaphthalen-2-yl)-phenylmethanone
CID 15855764

Frequently Asked Questions

What is the IUPAC name of 2-benzoyl-5-methoxybenzenesulfonoperoxoic acid?
The IUPAC name of 2-benzoyl-5-methoxybenzenesulfonoperoxoic acid (CID 23023842) is 2-benzoyl-5-methoxybenzenesulfonoperoxoic acid.
What is the SMILES notation for 2-benzoyl-5-methoxybenzenesulfonoperoxoic acid?
The canonical SMILES for 2-benzoyl-5-methoxybenzenesulfonoperoxoic acid is COc1ccc(C(=O)c2ccccc2)c(S(=O)(=O)OO)c1.
What is the InChIKey of 2-benzoyl-5-methoxybenzenesulfonoperoxoic acid?
The InChIKey is SKSXCERUXKCHPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12O6S/c1-19-11-7-8-12(13(9-11)21(17,18)20-16)14(15)10-5-3-2-4-6-10/h2-9,16H,1H3.
What are the key properties of 2-benzoyl-5-methoxybenzenesulfonoperoxoic acid?
2-benzoyl-5-methoxybenzenesulfonoperoxoic acid has a molecular weight of 308.31 g/mol, XLogP of 2.10, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzoyl-5-methoxybenzenesulfonoperoxoic acid is sourced from PubChem (CID 23023842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).