sodium 3-amino-2-nitrobenzenesulfonate

C6H5N2NaO5S — CID 101305367

IUPACsodium 3-amino-2-nitrobenzenesulfonate
SMILESNc1cccc(S(=O)(=O)[O-])c1[N+](=O)[O-].[Na+]
InChIInChI=1S/C6H6N2O5S.Na/c7-4-2-1-3-5(14(11,12)13)6(4)8(9)10;/h1-3H,7H2,(H,11,12,13);/q;+1/p-1
InChIKeyWHLZPCPFCASFNJ-UHFFFAOYSA-M
MW240.17 g/mol
LogP-2.91
Rot. Bonds2

About sodium 3-amino-2-nitrobenzenesulfonate

sodium 3-amino-2-nitrobenzenesulfonate (PubChem CID 101305367) has the molecular formula C6H5N2NaO5S and a molecular weight of 240.17 g/mol. Its IUPAC name is sodium 3-amino-2-nitrobenzenesulfonate.

Molecular Properties

Compound Namesodium 3-amino-2-nitrobenzenesulfonate
PubChem CID101305367
Molecular FormulaC6H5N2NaO5S
Molecular Weight240.17 g/mol
Exact Mass239.98
IUPAC Namesodium 3-amino-2-nitrobenzenesulfonate
SMILESNc1cccc(S(=O)(=O)[O-])c1[N+](=O)[O-].[Na+]
InChIInChI=1S/C6H6N2O5S.Na/c7-4-2-1-3-5(14(11,12)13)6(4)8(9)10;/h1-3H,7H2,(H,11,12,13);/q;+1/p-1
InChIKeyWHLZPCPFCASFNJ-UHFFFAOYSA-M
XLogP-2.91
TPSA126.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.17
LogP ≤ 5-2.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

potassium 3-amino-2-nitrobenzenesulfonate
CID 101305376
3-amino-2-nitrobenzenesulfonic acid
CID 22146051
2-nitro-3-pyrrolidin-1-ylsulfonylaniline
CID 112675256
3-amino-N-(2,2-dimethylpropyl)-2-nitrobenzenesulfonamide
CID 112675326
3-amino-N-cyclopropyl-N-methyl-2-nitrobenzenesulfonamide
CID 112675309
lithium 2-aminobenzenesulfonate
CID 59248314
sodium 3-amino-2-methylbenzenesulfonate
CID 101303613
4-(3-amino-2-nitrophenyl)sulfonylpiperazin-2-one
CID 115993327
3-amino-2-nitro-N-pentan-3-ylbenzenesulfonamide
CID 112675281
3-amino-N-(2,2-dimethylpropyl)-N-methyl-2-nitrobenzenesulfonamide
CID 115993546
3-amino-N-(2-bromophenyl)-2-nitrobenzenesulfonamide
CID 115993305
3-amino-N-(3-chlorophenyl)-2-nitrobenzenesulfonamide
CID 115993300

Frequently Asked Questions

What is the IUPAC name of sodium 3-amino-2-nitrobenzenesulfonate?
The IUPAC name of sodium 3-amino-2-nitrobenzenesulfonate (CID 101305367) is sodium 3-amino-2-nitrobenzenesulfonate.
What is the SMILES notation for sodium 3-amino-2-nitrobenzenesulfonate?
The canonical SMILES for sodium 3-amino-2-nitrobenzenesulfonate is Nc1cccc(S(=O)(=O)[O-])c1[N+](=O)[O-].[Na+].
What is the InChIKey of sodium 3-amino-2-nitrobenzenesulfonate?
The InChIKey is WHLZPCPFCASFNJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H6N2O5S.Na/c7-4-2-1-3-5(14(11,12)13)6(4)8(9)10;/h1-3H,7H2,(H,11,12,13);/q;+1/p-1.
What are the key properties of sodium 3-amino-2-nitrobenzenesulfonate?
sodium 3-amino-2-nitrobenzenesulfonate has a molecular weight of 240.17 g/mol, XLogP of -2.91, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-amino-2-nitrobenzenesulfonate is sourced from PubChem (CID 101305367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).