3-amino-4-hydroxy-5-nitrobenzenesulfonic acid

C6H6N2O6S — CID 3844407

IUPAC3-amino-4-hydroxy-5-nitrobenzenesulfonic acid
SMILESNc1cc(S(=O)(=O)O)cc([N+](=O)[O-])c1O
InChIInChI=1S/C6H6N2O6S/c7-4-1-3(15(12,13)14)2-5(6(4)9)8(10)11/h1-2,9H,7H2,(H,12,13,14)
InChIKeyRHPXYZMDLOJTFF-UHFFFAOYSA-N
MW234.19 g/mol
LogP0.13
Rot. Bonds2

About 3-amino-4-hydroxy-5-nitrobenzenesulfonic acid

3-amino-4-hydroxy-5-nitrobenzenesulfonic acid (PubChem CID 3844407) has the molecular formula C6H6N2O6S and a molecular weight of 234.19 g/mol. Its IUPAC name is 3-amino-4-hydroxy-5-nitrobenzenesulfonic acid.

Molecular Properties

Compound Name3-amino-4-hydroxy-5-nitrobenzenesulfonic acid
PubChem CID3844407
Molecular FormulaC6H6N2O6S
Molecular Weight234.19 g/mol
Exact Mass233.99
IUPAC Name3-amino-4-hydroxy-5-nitrobenzenesulfonic acid
SMILESNc1cc(S(=O)(=O)O)cc([N+](=O)[O-])c1O
InChIInChI=1S/C6H6N2O6S/c7-4-1-3(15(12,13)14)2-5(6(4)9)8(10)11/h1-2,9H,7H2,(H,12,13,14)
InChIKeyRHPXYZMDLOJTFF-UHFFFAOYSA-N
XLogP0.13
TPSA143.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.19
LogP ≤ 50.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'catechol', '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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Frequently Asked Questions

What is the IUPAC name of 3-amino-4-hydroxy-5-nitrobenzenesulfonic acid?
The IUPAC name of 3-amino-4-hydroxy-5-nitrobenzenesulfonic acid (CID 3844407) is 3-amino-4-hydroxy-5-nitrobenzenesulfonic acid.
What is the SMILES notation for 3-amino-4-hydroxy-5-nitrobenzenesulfonic acid?
The canonical SMILES for 3-amino-4-hydroxy-5-nitrobenzenesulfonic acid is Nc1cc(S(=O)(=O)O)cc([N+](=O)[O-])c1O.
What is the InChIKey of 3-amino-4-hydroxy-5-nitrobenzenesulfonic acid?
The InChIKey is RHPXYZMDLOJTFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6N2O6S/c7-4-1-3(15(12,13)14)2-5(6(4)9)8(10)11/h1-2,9H,7H2,(H,12,13,14).
What are the key properties of 3-amino-4-hydroxy-5-nitrobenzenesulfonic acid?
3-amino-4-hydroxy-5-nitrobenzenesulfonic acid has a molecular weight of 234.19 g/mol, XLogP of 0.13, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-hydroxy-5-nitrobenzenesulfonic acid is sourced from PubChem (CID 3844407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).