4-formamido-3-nitrobenzenesulfonic acid

C7H6N2O6S — CID 168651241

IUPAC4-formamido-3-nitrobenzenesulfonic acid
SMILESO=CNc1ccc(S(=O)(=O)O)cc1[N+](=O)[O-]
InChIInChI=1S/C7H6N2O6S/c10-4-8-6-2-1-5(16(13,14)15)3-7(6)9(11)12/h1-4H,(H,8,10)(H,13,14,15)
InChIKeyUTGZTRHYSMUBMK-UHFFFAOYSA-N
MW246.20 g/mol
LogP0.41
Rot. Bonds4

About 4-formamido-3-nitrobenzenesulfonic acid

4-formamido-3-nitrobenzenesulfonic acid (PubChem CID 168651241) has the molecular formula C7H6N2O6S and a molecular weight of 246.20 g/mol. Its IUPAC name is 4-formamido-3-nitrobenzenesulfonic acid.

Molecular Properties

Compound Name4-formamido-3-nitrobenzenesulfonic acid
PubChem CID168651241
Molecular FormulaC7H6N2O6S
Molecular Weight246.20 g/mol
Exact Mass245.99
IUPAC Name4-formamido-3-nitrobenzenesulfonic acid
SMILESO=CNc1ccc(S(=O)(=O)O)cc1[N+](=O)[O-]
InChIInChI=1S/C7H6N2O6S/c10-4-8-6-2-1-5(16(13,14)15)3-7(6)9(11)12/h1-4H,(H,8,10)(H,13,14,15)
InChIKeyUTGZTRHYSMUBMK-UHFFFAOYSA-N
XLogP0.41
TPSA126.61 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.20
LogP ≤ 50.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

3,4-dinitrobenzenesulfonic acid
CID 21271067
5-amino-8-formamidonaphthalene-2-sulfonic acid
CID 145276006
8-amino-5-formamidonaphthalene-2-sulfonic acid
CID 144827054
N-[4-(aminomethyl)-2-nitrophenyl]formamide
CID 82505373
3-nitro-4-(nonadecylamino)benzenesulfonic acid
CID 86063844
4-(4-acetamidoanilino)-3-nitrobenzenesulfonic acid
CID 23470647
potassium 4-chloro-3-nitrobenzenesulfonic acid
CID 54600427
2-amino-4-(2-nitro-4-sulfoanilino)benzenesulfonic acid
CID 88722805
4-amino-3,5-dinitrobenzenesulfonic acid
CID 3562834
N-(4-butoxy-2-nitrophenyl)formamide
CID 58958317
N-(5-bromo-4-fluoro-2-nitrophenyl)formamide
CID 168651397
4-[[(2S,3S)-1-methoxy-3-methyl-1-oxopentan-2-yl]amino]-3-nitrobenzenesulfonic acid
CID 122421982

Frequently Asked Questions

What is the IUPAC name of 4-formamido-3-nitrobenzenesulfonic acid?
The IUPAC name of 4-formamido-3-nitrobenzenesulfonic acid (CID 168651241) is 4-formamido-3-nitrobenzenesulfonic acid.
What is the SMILES notation for 4-formamido-3-nitrobenzenesulfonic acid?
The canonical SMILES for 4-formamido-3-nitrobenzenesulfonic acid is O=CNc1ccc(S(=O)(=O)O)cc1[N+](=O)[O-].
What is the InChIKey of 4-formamido-3-nitrobenzenesulfonic acid?
The InChIKey is UTGZTRHYSMUBMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6N2O6S/c10-4-8-6-2-1-5(16(13,14)15)3-7(6)9(11)12/h1-4H,(H,8,10)(H,13,14,15).
What are the key properties of 4-formamido-3-nitrobenzenesulfonic acid?
4-formamido-3-nitrobenzenesulfonic acid has a molecular weight of 246.20 g/mol, XLogP of 0.41, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-formamido-3-nitrobenzenesulfonic acid is sourced from PubChem (CID 168651241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).