sodium 5-amino-2-hydroxy-3-nitrobenzenesulfonate

C6H5N2NaO6S — CID 101305465

IUPACsodium 5-amino-2-hydroxy-3-nitrobenzenesulfonate
SMILESNc1cc([N+](=O)[O-])c(O)c(S(=O)(=O)[O-])c1.[Na+]
InChIInChI=1S/C6H6N2O6S.Na/c7-3-1-4(8(10)11)6(9)5(2-3)15(12,13)14;/h1-2,9H,7H2,(H,12,13,14);/q;+1/p-1
InChIKeyMMYVGTNIMZNJGI-UHFFFAOYSA-M
MW256.17 g/mol
LogP-3.21
Rot. Bonds2

About sodium 5-amino-2-hydroxy-3-nitrobenzenesulfonate

sodium 5-amino-2-hydroxy-3-nitrobenzenesulfonate (PubChem CID 101305465) has the molecular formula C6H5N2NaO6S and a molecular weight of 256.17 g/mol. Its IUPAC name is sodium 5-amino-2-hydroxy-3-nitrobenzenesulfonate.

Molecular Properties

Compound Namesodium 5-amino-2-hydroxy-3-nitrobenzenesulfonate
PubChem CID101305465
Molecular FormulaC6H5N2NaO6S
Molecular Weight256.17 g/mol
Exact Mass255.98
IUPAC Namesodium 5-amino-2-hydroxy-3-nitrobenzenesulfonate
SMILESNc1cc([N+](=O)[O-])c(O)c(S(=O)(=O)[O-])c1.[Na+]
InChIInChI=1S/C6H6N2O6S.Na/c7-3-1-4(8(10)11)6(9)5(2-3)15(12,13)14;/h1-2,9H,7H2,(H,12,13,14);/q;+1/p-1
InChIKeyMMYVGTNIMZNJGI-UHFFFAOYSA-M
XLogP-3.21
TPSA146.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.17
LogP ≤ 5-3.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', '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-amino-4-hydroxy-5-nitrobenzenesulfonate
CID 5144731
potassium 3-amino-2-hydroxy-5-nitrobenzenesulfonate
CID 101305477
1,8-dihydroxy-4,5-dinitro-9,10-dioxoanthracene-2,7-disulfonate
CID 3724999
trisodium;5-aminobenzene-1,2,3-trisulfonate
CID 101305558
disodium;2,5-dihydroxybenzene-1,3-disulfonate
CID 3022572
CID 45157719
CID 45157719
3-amino-2-hydroxy-4-nitrobenzenesulfonic acid
CID 54315805
4-methyl-3,5-dinitroaniline
CID 29574
2,6-diamino-4-methoxyphenol;4-methoxy-2,6-dinitrophenol
CID 159513130
2,6-dihydroxy-3-methyl-5-nitrobenzenesulfonate;manganese
CID 158977171
sodium 4-methoxy-2-nitrobenzenesulfonate
CID 112704965
4-amino-3-nitronaphthalene-1-sulfonate
CID 3724521

Frequently Asked Questions

What is the IUPAC name of sodium 5-amino-2-hydroxy-3-nitrobenzenesulfonate?
The IUPAC name of sodium 5-amino-2-hydroxy-3-nitrobenzenesulfonate (CID 101305465) is sodium 5-amino-2-hydroxy-3-nitrobenzenesulfonate.
What is the SMILES notation for sodium 5-amino-2-hydroxy-3-nitrobenzenesulfonate?
The canonical SMILES for sodium 5-amino-2-hydroxy-3-nitrobenzenesulfonate is Nc1cc([N+](=O)[O-])c(O)c(S(=O)(=O)[O-])c1.[Na+].
What is the InChIKey of sodium 5-amino-2-hydroxy-3-nitrobenzenesulfonate?
The InChIKey is MMYVGTNIMZNJGI-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H6N2O6S.Na/c7-3-1-4(8(10)11)6(9)5(2-3)15(12,13)14;/h1-2,9H,7H2,(H,12,13,14);/q;+1/p-1.
What are the key properties of sodium 5-amino-2-hydroxy-3-nitrobenzenesulfonate?
sodium 5-amino-2-hydroxy-3-nitrobenzenesulfonate has a molecular weight of 256.17 g/mol, XLogP of -3.21, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 5-amino-2-hydroxy-3-nitrobenzenesulfonate is sourced from PubChem (CID 101305465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).