2,3-dimethylbenzenesulfonoperoxoic acid

C8H10O4S — CID 175563588

IUPAC2,3-dimethylbenzenesulfonoperoxoic acid
SMILESCc1cccc(S(=O)(=O)OO)c1C
InChIInChI=1S/C8H10O4S/c1-6-4-3-5-8(7(6)2)13(10,11)12-9/h3-5,9H,1-2H3
InChIKeyJMVCRYQSLQNVEL-UHFFFAOYSA-N
MW202.23 g/mol
LogP1.48
Rot. Bonds2

About 2,3-dimethylbenzenesulfonoperoxoic acid

2,3-dimethylbenzenesulfonoperoxoic acid (PubChem CID 175563588) has the molecular formula C8H10O4S and a molecular weight of 202.23 g/mol. Its IUPAC name is 2,3-dimethylbenzenesulfonoperoxoic acid.

Molecular Properties

Compound Name2,3-dimethylbenzenesulfonoperoxoic acid
PubChem CID175563588
Molecular FormulaC8H10O4S
Molecular Weight202.23 g/mol
Exact Mass202.03
IUPAC Name2,3-dimethylbenzenesulfonoperoxoic acid
SMILESCc1cccc(S(=O)(=O)OO)c1C
InChIInChI=1S/C8H10O4S/c1-6-4-3-5-8(7(6)2)13(10,11)12-9/h3-5,9H,1-2H3
InChIKeyJMVCRYQSLQNVEL-UHFFFAOYSA-N
XLogP1.48
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.23
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

CID 135260368
CID 135260368
2,3-dimethylbenzenesulfonic acid;hydrobromide
CID 174797695
CID 173308144
CID 173308144
3-hydroxybenzene-1,2-disulfonoperoxoic acid
CID 174848734
(2,3-dimethylphenyl) hydroxy sulfate
CID 171785866
octadecyl 2,3-dimethylbenzenesulfonate
CID 57356383
acetic acid;2,3-dimethylbenzenesulfonic acid;hydrate
CID 175193876
2,3-dimethylphenol;sulfuric acid
CID 70184177
2-methyl-6-methylsulfonylbenzamide
CID 153435750
2,3-dimethylbenzenesulfonohydrazide
CID 139669307
3-(2-hydroxy-3-methylphenyl)sulfonyl-2,6-dimethylphenol
CID 101301834
2,3-dimethylbenzenesulfonic acid;heptane
CID 175269742

Frequently Asked Questions

What is the IUPAC name of 2,3-dimethylbenzenesulfonoperoxoic acid?
The IUPAC name of 2,3-dimethylbenzenesulfonoperoxoic acid (CID 175563588) is 2,3-dimethylbenzenesulfonoperoxoic acid.
What is the SMILES notation for 2,3-dimethylbenzenesulfonoperoxoic acid?
The canonical SMILES for 2,3-dimethylbenzenesulfonoperoxoic acid is Cc1cccc(S(=O)(=O)OO)c1C.
What is the InChIKey of 2,3-dimethylbenzenesulfonoperoxoic acid?
The InChIKey is JMVCRYQSLQNVEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O4S/c1-6-4-3-5-8(7(6)2)13(10,11)12-9/h3-5,9H,1-2H3.
What are the key properties of 2,3-dimethylbenzenesulfonoperoxoic acid?
2,3-dimethylbenzenesulfonoperoxoic acid has a molecular weight of 202.23 g/mol, XLogP of 1.48, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethylbenzenesulfonoperoxoic acid is sourced from PubChem (CID 175563588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).