disodium;4-nitro-3-sulfinatobenzoate

C7H3NNa2O6S — CID 165454957

IUPACdisodium;4-nitro-3-sulfinatobenzoate
SMILESO=C([O-])c1ccc([N+](=O)[O-])c(S(=O)[O-])c1.[Na+].[Na+]
InChIInChI=1S/C7H5NO6S.2Na/c9-7(10)4-1-2-5(8(11)12)6(3-4)15(13)14;;/h1-3H,(H,9,10)(H,13,14);;/q;2*+1/p-2
InChIKeyIXQNUODXHPEMNH-UHFFFAOYSA-L
MW275.15 g/mol
LogP-6.80
Rot. Bonds3

About disodium;4-nitro-3-sulfinatobenzoate

disodium;4-nitro-3-sulfinatobenzoate (PubChem CID 165454957) has the molecular formula C7H3NNa2O6S and a molecular weight of 275.15 g/mol. Its IUPAC name is disodium;4-nitro-3-sulfinatobenzoate.

Molecular Properties

Compound Namedisodium;4-nitro-3-sulfinatobenzoate
PubChem CID165454957
Molecular FormulaC7H3NNa2O6S
Molecular Weight275.15 g/mol
Exact Mass274.95
IUPAC Namedisodium;4-nitro-3-sulfinatobenzoate
SMILESO=C([O-])c1ccc([N+](=O)[O-])c(S(=O)[O-])c1.[Na+].[Na+]
InChIInChI=1S/C7H5NO6S.2Na/c9-7(10)4-1-2-5(8(11)12)6(3-4)15(13)14;;/h1-3H,(H,9,10)(H,13,14);;/q;2*+1/p-2
InChIKeyIXQNUODXHPEMNH-UHFFFAOYSA-L
XLogP-6.80
TPSA123.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.15
LogP ≤ 5-6.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Related Compounds

sodium 4-fluoro-2-nitrobenzenesulfinate
CID 114287111
4-(4-methylphenyl)sulfanyl-3-nitrobenzoate
CID 6924354
disodium bis(2-nitro-5-sulfobenzoate)
CID 166065535
tris(naphthalene-2,6-dicarboxylate);bis(ruthenium(3+))
CID 175019109
magnesium naphthalene-2,6-dicarboxylate
CID 67200509
4-nitrobenzoate;vanadium
CID 172712620
4-methyl-3-[(3-methyl-4-nitrobenzoyl)amino]benzoate
CID 7365047
azanium;sodium;terephthalate
CID 18352242
anthracene-2,6-dicarboxylate
CID 86309851
sodium 5-acetyl-2-chlorobenzenesulfinate
CID 165449361
sodium;hydride;2-nitrobenzenesulfinic acid
CID 132648001
4-(2-ethoxy-2-oxoethyl)sulfanyl-3-nitrobenzoate
CID 3490941

Frequently Asked Questions

What is the IUPAC name of disodium;4-nitro-3-sulfinatobenzoate?
The IUPAC name of disodium;4-nitro-3-sulfinatobenzoate (CID 165454957) is disodium;4-nitro-3-sulfinatobenzoate.
What is the SMILES notation for disodium;4-nitro-3-sulfinatobenzoate?
The canonical SMILES for disodium;4-nitro-3-sulfinatobenzoate is O=C([O-])c1ccc([N+](=O)[O-])c(S(=O)[O-])c1.[Na+].[Na+].
What is the InChIKey of disodium;4-nitro-3-sulfinatobenzoate?
The InChIKey is IXQNUODXHPEMNH-UHFFFAOYSA-L. The full InChI is InChI=1S/C7H5NO6S.2Na/c9-7(10)4-1-2-5(8(11)12)6(3-4)15(13)14;;/h1-3H,(H,9,10)(H,13,14);;/q;2*+1/p-2.
What are the key properties of disodium;4-nitro-3-sulfinatobenzoate?
disodium;4-nitro-3-sulfinatobenzoate has a molecular weight of 275.15 g/mol, XLogP of -6.80, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;4-nitro-3-sulfinatobenzoate is sourced from PubChem (CID 165454957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).