3-amino-4-hydroxy-5-nitrobenzenesulfonate

C6H5N2O6S- — CID 5144731

IUPAC3-amino-4-hydroxy-5-nitrobenzenesulfonate
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)/p-1
InChIKeyRHPXYZMDLOJTFF-UHFFFAOYSA-M
MW233.18 g/mol
LogP-0.21
Rot. Bonds2

About 3-amino-4-hydroxy-5-nitrobenzenesulfonate

3-amino-4-hydroxy-5-nitrobenzenesulfonate (PubChem CID 5144731) has the molecular formula C6H5N2O6S- and a molecular weight of 233.18 g/mol. Its IUPAC name is 3-amino-4-hydroxy-5-nitrobenzenesulfonate.

Molecular Properties

Compound Name3-amino-4-hydroxy-5-nitrobenzenesulfonate
PubChem CID5144731
Molecular FormulaC6H5N2O6S-
Molecular Weight233.18 g/mol
Exact Mass232.99
IUPAC Name3-amino-4-hydroxy-5-nitrobenzenesulfonate
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)/p-1
InChIKeyRHPXYZMDLOJTFF-UHFFFAOYSA-M
XLogP-0.21
TPSA146.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.18
LogP ≤ 5-0.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-nitrobenzenesulfonate?
The IUPAC name of 3-amino-4-hydroxy-5-nitrobenzenesulfonate (CID 5144731) is 3-amino-4-hydroxy-5-nitrobenzenesulfonate.
What is the SMILES notation for 3-amino-4-hydroxy-5-nitrobenzenesulfonate?
The canonical SMILES for 3-amino-4-hydroxy-5-nitrobenzenesulfonate is Nc1cc(S(=O)(=O)[O-])cc([N+](=O)[O-])c1O.
What is the InChIKey of 3-amino-4-hydroxy-5-nitrobenzenesulfonate?
The InChIKey is RHPXYZMDLOJTFF-UHFFFAOYSA-M. 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)/p-1.
What are the key properties of 3-amino-4-hydroxy-5-nitrobenzenesulfonate?
3-amino-4-hydroxy-5-nitrobenzenesulfonate has a molecular weight of 233.18 g/mol, XLogP of -0.21, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-hydroxy-5-nitrobenzenesulfonate is sourced from PubChem (CID 5144731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).