disodium bis(2-nitro-5-sulfobenzoate)

C14H8N2Na2O14S2 — CID 166065535

IUPACdisodium bis(2-nitro-5-sulfobenzoate)
SMILESO=C([O-])c1cc(S(=O)(=O)O)ccc1[N+](=O)[O-].O=C([O-])c1cc(S(=O)(=O)O)ccc1[N+](=O)[O-].[Na+].[Na+]
InChIInChI=1S/2C7H5NO7S.2Na/c2*9-7(10)5-3-4(16(13,14)15)1-2-6(5)8(11)12;;/h2*1-3H,(H,9,10)(H,13,14,15);;/q;;2*+1/p-2
InChIKeyOSSFGDJBVHAKCB-UHFFFAOYSA-L
MW538.33 g/mol
LogP-7.58
Rot. Bonds6

About disodium bis(2-nitro-5-sulfobenzoate)

disodium bis(2-nitro-5-sulfobenzoate) (PubChem CID 166065535) has the molecular formula C14H8N2Na2O14S2 and a molecular weight of 538.33 g/mol. Its IUPAC name is disodium bis(2-nitro-5-sulfobenzoate).

Molecular Properties

Compound Namedisodium bis(2-nitro-5-sulfobenzoate)
PubChem CID166065535
Molecular FormulaC14H8N2Na2O14S2
Molecular Weight538.33 g/mol
Exact Mass537.92
IUPAC Namedisodium bis(2-nitro-5-sulfobenzoate)
SMILESO=C([O-])c1cc(S(=O)(=O)O)ccc1[N+](=O)[O-].O=C([O-])c1cc(S(=O)(=O)O)ccc1[N+](=O)[O-].[Na+].[Na+]
InChIInChI=1S/2C7H5NO7S.2Na/c2*9-7(10)5-3-4(16(13,14)15)1-2-6(5)8(11)12;;/h2*1-3H,(H,9,10)(H,13,14,15);;/q;;2*+1/p-2
InChIKeyOSSFGDJBVHAKCB-UHFFFAOYSA-L
XLogP-7.58
TPSA275.28 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.33
LogP ≤ 5-7.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

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

3,4-dinitrobenzenesulfonic acid
CID 21271067
sodium 2-carboxy-5-sulfobenzoate
CID 23686671
dipotassium;lead(2+);4-sulfophthalate;carbonate
CID 173410108
potassium 2-amino-5-sulfobenzoate
CID 101305590
potassium 4-chloro-3-nitrobenzenesulfonic acid
CID 54600427
lithium;hydride;8-hydroxy-5,7-dinitronaphthalene-2-sulfonic acid
CID 173446048
6-amino-8-nitronaphthalene-2-sulfonic acid
CID 118985201
methyl 5-methylsulfonyl-2-nitrobenzoate
CID 58967438
4-acetyloxy-3-nitrobenzenesulfonic acid
CID 71346838
potassium 2-nitro-5-thiocyanatobenzoate
CID 131698398
4-amino-3,5-dinitrobenzenesulfonic acid
CID 3562834
CID 131882464
CID 131882464

Frequently Asked Questions

What is the IUPAC name of disodium bis(2-nitro-5-sulfobenzoate)?
The IUPAC name of disodium bis(2-nitro-5-sulfobenzoate) (CID 166065535) is disodium bis(2-nitro-5-sulfobenzoate).
What is the SMILES notation for disodium bis(2-nitro-5-sulfobenzoate)?
The canonical SMILES for disodium bis(2-nitro-5-sulfobenzoate) is O=C([O-])c1cc(S(=O)(=O)O)ccc1[N+](=O)[O-].O=C([O-])c1cc(S(=O)(=O)O)ccc1[N+](=O)[O-].[Na+].[Na+].
What is the InChIKey of disodium bis(2-nitro-5-sulfobenzoate)?
The InChIKey is OSSFGDJBVHAKCB-UHFFFAOYSA-L. The full InChI is InChI=1S/2C7H5NO7S.2Na/c2*9-7(10)5-3-4(16(13,14)15)1-2-6(5)8(11)12;;/h2*1-3H,(H,9,10)(H,13,14,15);;/q;;2*+1/p-2.
What are the key properties of disodium bis(2-nitro-5-sulfobenzoate)?
disodium bis(2-nitro-5-sulfobenzoate) has a molecular weight of 538.33 g/mol, XLogP of -7.58, 6 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for disodium bis(2-nitro-5-sulfobenzoate) is sourced from PubChem (CID 166065535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).