2-methylperoxycarbonyl-5-nitrobenzenesulfonic acid

C8H7NO8S — CID 54052650

IUPAC2-methylperoxycarbonyl-5-nitrobenzenesulfonic acid
SMILESCOOC(=O)c1ccc([N+](=O)[O-])cc1S(=O)(=O)O
InChIInChI=1S/C8H7NO8S/c1-16-17-8(10)6-3-2-5(9(11)12)4-7(6)18(13,14)15/h2-4H,1H3,(H,13,14,15)
InChIKeyLTZXOTHISMYOCJ-UHFFFAOYSA-N
MW277.21 g/mol
LogP0.56
Rot. Bonds4

About 2-methylperoxycarbonyl-5-nitrobenzenesulfonic acid

2-methylperoxycarbonyl-5-nitrobenzenesulfonic acid (PubChem CID 54052650) has the molecular formula C8H7NO8S and a molecular weight of 277.21 g/mol. Its IUPAC name is 2-methylperoxycarbonyl-5-nitrobenzenesulfonic acid.

Molecular Properties

Compound Name2-methylperoxycarbonyl-5-nitrobenzenesulfonic acid
PubChem CID54052650
Molecular FormulaC8H7NO8S
Molecular Weight277.21 g/mol
Exact Mass276.99
IUPAC Name2-methylperoxycarbonyl-5-nitrobenzenesulfonic acid
SMILESCOOC(=O)c1ccc([N+](=O)[O-])cc1S(=O)(=O)O
InChIInChI=1S/C8H7NO8S/c1-16-17-8(10)6-3-2-5(9(11)12)4-7(6)18(13,14)15/h2-4H,1H3,(H,13,14,15)
InChIKeyLTZXOTHISMYOCJ-UHFFFAOYSA-N
XLogP0.56
TPSA133.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.21
LogP ≤ 50.56
H-Bond Donors ≤ 51
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'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

sodium;hydride;4-nitro-2-sulfobenzoic acid
CID 173234399
sodium;2-carbamoyl-5-nitrobenzenesulfonic acid;hydride
CID 173084688
methyl 2-(tert-butylsulfamoyl)-4-nitrobenzoate
CID 15240542
sodium 2-methyl-5-nitrobenzenesulfonic acid
CID 23718308
2-fluoro-5-nitrobenzenesulfonic acid;hydrochloride
CID 174777146
2-methyl-4-nitrobenzenesulfonic acid;hydrochloride
CID 88842241
2,5-dinitrobenzenesulfonic acid;sulfurochloridic acid
CID 89253341
CID 131878573
CID 131878573
2-(ethylamino)-4-nitrobenzenesulfonic acid
CID 14833051
CID 175897121
CID 175897121
butan-2-yl 2-chloro-5-nitrobenzoate
CID 63841314
2-methoxycarbonyl-5-nitrobenzoic acid
CID 13221841

Frequently Asked Questions

What is the IUPAC name of 2-methylperoxycarbonyl-5-nitrobenzenesulfonic acid?
The IUPAC name of 2-methylperoxycarbonyl-5-nitrobenzenesulfonic acid (CID 54052650) is 2-methylperoxycarbonyl-5-nitrobenzenesulfonic acid.
What is the SMILES notation for 2-methylperoxycarbonyl-5-nitrobenzenesulfonic acid?
The canonical SMILES for 2-methylperoxycarbonyl-5-nitrobenzenesulfonic acid is COOC(=O)c1ccc([N+](=O)[O-])cc1S(=O)(=O)O.
What is the InChIKey of 2-methylperoxycarbonyl-5-nitrobenzenesulfonic acid?
The InChIKey is LTZXOTHISMYOCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7NO8S/c1-16-17-8(10)6-3-2-5(9(11)12)4-7(6)18(13,14)15/h2-4H,1H3,(H,13,14,15).
What are the key properties of 2-methylperoxycarbonyl-5-nitrobenzenesulfonic acid?
2-methylperoxycarbonyl-5-nitrobenzenesulfonic acid has a molecular weight of 277.21 g/mol, XLogP of 0.56, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylperoxycarbonyl-5-nitrobenzenesulfonic acid is sourced from PubChem (CID 54052650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).