hydrogen peroxide;4-methylsulfonyl-2-nitrobenzoic acid

C8H9NO8S — CID 175407877

IUPAChydrogen peroxide;4-methylsulfonyl-2-nitrobenzoic acid
SMILESCS(=O)(=O)c1ccc(C(=O)O)c([N+](=O)[O-])c1.OO
InChIInChI=1S/C8H7NO6S.H2O2/c1-16(14,15)5-2-3-6(8(10)11)7(4-5)9(12)13;1-2/h2-4H,1H3,(H,10,11);1-2H
InChIKeyWUTFOXGRQZEHEN-UHFFFAOYSA-N
MW279.23 g/mol
LogP0.71
Rot. Bonds3

About hydrogen peroxide;4-methylsulfonyl-2-nitrobenzoic acid

hydrogen peroxide;4-methylsulfonyl-2-nitrobenzoic acid (PubChem CID 175407877) has the molecular formula C8H9NO8S and a molecular weight of 279.23 g/mol. Its IUPAC name is hydrogen peroxide;4-methylsulfonyl-2-nitrobenzoic acid.

Molecular Properties

Compound Namehydrogen peroxide;4-methylsulfonyl-2-nitrobenzoic acid
PubChem CID175407877
Molecular FormulaC8H9NO8S
Molecular Weight279.23 g/mol
Exact Mass279.00
IUPAC Namehydrogen peroxide;4-methylsulfonyl-2-nitrobenzoic acid
SMILESCS(=O)(=O)c1ccc(C(=O)O)c([N+](=O)[O-])c1.OO
InChIInChI=1S/C8H7NO6S.H2O2/c1-16(14,15)5-2-3-6(8(10)11)7(4-5)9(12)13;1-2/h2-4H,1H3,(H,10,11);1-2H
InChIKeyWUTFOXGRQZEHEN-UHFFFAOYSA-N
XLogP0.71
TPSA155.04 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.23
LogP ≤ 50.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

4-(3-methylsulfonylphenyl)-2-nitrobenzoic acid
CID 53228102
4-methylsulfonyl-2-nitrobenzamide
CID 66667626
2-(4-methylsulfonyl-2-nitrophenyl)propanedioic acid
CID 75488559
2-(4-methylsulfonyl-2-nitrophenyl)acetic acid
CID 26967608
6-methylsulfonylnaphthalene-1,4-dicarboxylic acid
CID 57081801
4-(4-carboxy-3-nitrophenyl)-2-nitrobenzoic acid
CID 18966829
(4-methylsulfonyl-2-nitrophenyl)carbamic acid
CID 155271572
N-(2-hydroxyethyl)-N-methyl-4-methylsulfonyl-2-nitrobenzamide
CID 141410807
4-carboxy-3-nitrophenolate
CID 54708016
methyl 5-methylsulfonyl-2-nitrobenzoate
CID 58967438
2-(4-methylsulfonyl-2-nitrophenyl)butanoic acid
CID 104572128
(2-carbonochloridoylphenyl) 4-methylsulfonyl-2-nitrobenzoate
CID 141326828

Frequently Asked Questions

What is the IUPAC name of hydrogen peroxide;4-methylsulfonyl-2-nitrobenzoic acid?
The IUPAC name of hydrogen peroxide;4-methylsulfonyl-2-nitrobenzoic acid (CID 175407877) is hydrogen peroxide;4-methylsulfonyl-2-nitrobenzoic acid.
What is the SMILES notation for hydrogen peroxide;4-methylsulfonyl-2-nitrobenzoic acid?
The canonical SMILES for hydrogen peroxide;4-methylsulfonyl-2-nitrobenzoic acid is CS(=O)(=O)c1ccc(C(=O)O)c([N+](=O)[O-])c1.OO.
What is the InChIKey of hydrogen peroxide;4-methylsulfonyl-2-nitrobenzoic acid?
The InChIKey is WUTFOXGRQZEHEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7NO6S.H2O2/c1-16(14,15)5-2-3-6(8(10)11)7(4-5)9(12)13;1-2/h2-4H,1H3,(H,10,11);1-2H.
What are the key properties of hydrogen peroxide;4-methylsulfonyl-2-nitrobenzoic acid?
hydrogen peroxide;4-methylsulfonyl-2-nitrobenzoic acid has a molecular weight of 279.23 g/mol, XLogP of 0.71, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for hydrogen peroxide;4-methylsulfonyl-2-nitrobenzoic acid is sourced from PubChem (CID 175407877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).