sodium;hydride;3-nitrobenzenesulfonic acid

C6H6NNaO5S — CID 173005538

IUPACsodium;hydride;3-nitrobenzenesulfonic acid
SMILESO=[N+]([O-])c1cccc(S(=O)(=O)O)c1.[H-].[Na+]
InChIInChI=1S/C6H5NO5S.Na.H/c8-7(9)5-2-1-3-6(4-5)13(10,11)12;;/h1-4H,(H,10,11,12);;/q;+1;-1
InChIKeyHEUSWHUHHWYUGC-UHFFFAOYSA-N
MW227.17 g/mol
LogP-2.04
Rot. Bonds2

About sodium;hydride;3-nitrobenzenesulfonic acid

sodium;hydride;3-nitrobenzenesulfonic acid (PubChem CID 173005538) has the molecular formula C6H6NNaO5S and a molecular weight of 227.17 g/mol. Its IUPAC name is sodium;hydride;3-nitrobenzenesulfonic acid.

Molecular Properties

Compound Namesodium;hydride;3-nitrobenzenesulfonic acid
PubChem CID173005538
Molecular FormulaC6H6NNaO5S
Molecular Weight227.17 g/mol
Exact Mass226.99
IUPAC Namesodium;hydride;3-nitrobenzenesulfonic acid
SMILESO=[N+]([O-])c1cccc(S(=O)(=O)O)c1.[H-].[Na+]
InChIInChI=1S/C6H5NO5S.Na.H/c8-7(9)5-2-1-3-6(4-5)13(10,11)12;;/h1-4H,(H,10,11,12);;/q;+1;-1
InChIKeyHEUSWHUHHWYUGC-UHFFFAOYSA-N
XLogP-2.04
TPSA97.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.17
LogP ≤ 5-2.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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

magnesium;hydride;3-nitrobenzenesulfonic acid
CID 175405525
3-nitrobenzenesulfonic acid
CID 7387
azane;3-nitrobenzenesulfonic acid
CID 158094440
azanylidyneazanium;3-nitrobenzenesulfonic acid;chloride
CID 22643857
4-chlorobenzenesulfonic acid;3-nitrobenzenesulfonic acid
CID 88780648
(2S)-2-aminopropanoic acid;3-nitrobenzenesulfonic acid
CID 88641735
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CID 88789240
silver 3-nitrobenzenesulfonate
CID 139842266
1-nitro-3-(trifluoromethylsulfonyl)benzene
CID 5052292
(3-nitrophenyl)sulfonyloxy 3-nitrobenzenesulfonate
CID 14245606
4-nitrobenzenesulfonic acid
CID 160847002
N'-(benzenesulfonyl)-3-nitrobenzenesulfonohydrazide
CID 100974954

Frequently Asked Questions

What is the IUPAC name of sodium;hydride;3-nitrobenzenesulfonic acid?
The IUPAC name of sodium;hydride;3-nitrobenzenesulfonic acid (CID 173005538) is sodium;hydride;3-nitrobenzenesulfonic acid.
What is the SMILES notation for sodium;hydride;3-nitrobenzenesulfonic acid?
The canonical SMILES for sodium;hydride;3-nitrobenzenesulfonic acid is O=[N+]([O-])c1cccc(S(=O)(=O)O)c1.[H-].[Na+].
What is the InChIKey of sodium;hydride;3-nitrobenzenesulfonic acid?
The InChIKey is HEUSWHUHHWYUGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5NO5S.Na.H/c8-7(9)5-2-1-3-6(4-5)13(10,11)12;;/h1-4H,(H,10,11,12);;/q;+1;-1.
What are the key properties of sodium;hydride;3-nitrobenzenesulfonic acid?
sodium;hydride;3-nitrobenzenesulfonic acid has a molecular weight of 227.17 g/mol, XLogP of -2.04, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;hydride;3-nitrobenzenesulfonic acid is sourced from PubChem (CID 173005538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).