sodium;2-amino-5-nitrobenzenesulfonate;azane

C6H8N3NaO5S — CID 173065886

IUPACsodium;2-amino-5-nitrobenzenesulfonate;azane
SMILESN.Nc1ccc([N+](=O)[O-])cc1S(=O)(=O)[O-].[Na+]
InChIInChI=1S/C6H6N2O5S.H3N.Na/c7-5-2-1-4(8(9)10)3-6(5)14(11,12)13;;/h1-3H,7H2,(H,11,12,13);1H3;/q;;+1/p-1
InChIKeyDDJWOKSAPCPHIA-UHFFFAOYSA-M
MW257.20 g/mol
LogP-2.75
Rot. Bonds2

About sodium;2-amino-5-nitrobenzenesulfonate;azane

sodium;2-amino-5-nitrobenzenesulfonate;azane (PubChem CID 173065886) has the molecular formula C6H8N3NaO5S and a molecular weight of 257.20 g/mol. Its IUPAC name is sodium;2-amino-5-nitrobenzenesulfonate;azane.

Molecular Properties

Compound Namesodium;2-amino-5-nitrobenzenesulfonate;azane
PubChem CID173065886
Molecular FormulaC6H8N3NaO5S
Molecular Weight257.20 g/mol
Exact Mass257.01
IUPAC Namesodium;2-amino-5-nitrobenzenesulfonate;azane
SMILESN.Nc1ccc([N+](=O)[O-])cc1S(=O)(=O)[O-].[Na+]
InChIInChI=1S/C6H6N2O5S.H3N.Na/c7-5-2-1-4(8(9)10)3-6(5)14(11,12)13;;/h1-3H,7H2,(H,11,12,13);1H3;/q;;+1/p-1
InChIKeyDDJWOKSAPCPHIA-UHFFFAOYSA-M
XLogP-2.75
TPSA161.36 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.20
LogP ≤ 5-2.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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

sodium 2-methyl-4-nitrobenzenesulfonate
CID 517339
5-nitro-2-[2-(4-nitro-2-sulfonatophenyl)ethenyl]benzenesulfonate
CID 4216510
5-amino-2-[(E)-2-(4-nitro-2-sulfonatophenyl)ethenyl]benzenesulfonate
CID 7152942
potassium 3-amino-2-hydroxy-5-nitrobenzenesulfonate
CID 101305477
1-(2-amino-5-nitrophenyl)sulfonylethanol
CID 67948143
2-amino-N-tert-butyl-5-nitrobenzenesulfonamide
CID 62148445
lithium 2,5-diaminobenzenesulfonate
CID 101305300
2-methyl-5-nitroaniline sulfate
CID 20841862
azanium 2-methyl-4-nitrobenzenesulfonate
CID 163648407
sodium 3-hydroxy-7-nitronaphthalene-1-sulfonate
CID 2749239
sodium 5-nitro-2-[2-(4-nitro-2-sulfophenyl)ethenyl]benzenesulfonate
CID 154734921
sodium 2-amino-5-sulfobenzenesulfonate
CID 53470623

Frequently Asked Questions

What is the IUPAC name of sodium;2-amino-5-nitrobenzenesulfonate;azane?
The IUPAC name of sodium;2-amino-5-nitrobenzenesulfonate;azane (CID 173065886) is sodium;2-amino-5-nitrobenzenesulfonate;azane.
What is the SMILES notation for sodium;2-amino-5-nitrobenzenesulfonate;azane?
The canonical SMILES for sodium;2-amino-5-nitrobenzenesulfonate;azane is N.Nc1ccc([N+](=O)[O-])cc1S(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium;2-amino-5-nitrobenzenesulfonate;azane?
The InChIKey is DDJWOKSAPCPHIA-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H6N2O5S.H3N.Na/c7-5-2-1-4(8(9)10)3-6(5)14(11,12)13;;/h1-3H,7H2,(H,11,12,13);1H3;/q;;+1/p-1.
What are the key properties of sodium;2-amino-5-nitrobenzenesulfonate;azane?
sodium;2-amino-5-nitrobenzenesulfonate;azane has a molecular weight of 257.20 g/mol, XLogP of -2.75, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;2-amino-5-nitrobenzenesulfonate;azane is sourced from PubChem (CID 173065886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).