sodium 2-nitro-4-(3-nitro-4-oxidophenyl)sulfonylphenolate

C12H6N2NaO8S- — CID 15944832

IUPACsodium 2-nitro-4-(3-nitro-4-oxidophenyl)sulfonylphenolate
SMILESO=[N+]([O-])c1cc(S(=O)(=O)c2ccc([O-])c([N+](=O)[O-])c2)ccc1[O-].[Na+]
InChIInChI=1S/C12H8N2O8S.Na/c15-11-3-1-7(5-9(11)13(17)18)23(21,22)8-2-4-12(16)10(6-8)14(19)20;/h1-6,15-16H;/q;+1/p-2
InChIKeyUUOCGCZJZYSDJP-UHFFFAOYSA-L
MW361.24 g/mol
LogP-2.51
Rot. Bonds4

About sodium 2-nitro-4-(3-nitro-4-oxidophenyl)sulfonylphenolate

sodium 2-nitro-4-(3-nitro-4-oxidophenyl)sulfonylphenolate (PubChem CID 15944832) has the molecular formula C12H6N2NaO8S- and a molecular weight of 361.24 g/mol. Its IUPAC name is sodium 2-nitro-4-(3-nitro-4-oxidophenyl)sulfonylphenolate.

Molecular Properties

Compound Namesodium 2-nitro-4-(3-nitro-4-oxidophenyl)sulfonylphenolate
PubChem CID15944832
Molecular FormulaC12H6N2NaO8S-
Molecular Weight361.24 g/mol
Exact Mass360.97
IUPAC Namesodium 2-nitro-4-(3-nitro-4-oxidophenyl)sulfonylphenolate
SMILESO=[N+]([O-])c1cc(S(=O)(=O)c2ccc([O-])c([N+](=O)[O-])c2)ccc1[O-].[Na+]
InChIInChI=1S/C12H8N2O8S.Na/c15-11-3-1-7(5-9(11)13(17)18)23(21,22)8-2-4-12(16)10(6-8)14(19)20;/h1-6,15-16H;/q;+1/p-2
InChIKeyUUOCGCZJZYSDJP-UHFFFAOYSA-L
XLogP-2.51
TPSA166.54 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.24
LogP ≤ 5-2.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of sodium 2-nitro-4-(3-nitro-4-oxidophenyl)sulfonylphenolate?
The IUPAC name of sodium 2-nitro-4-(3-nitro-4-oxidophenyl)sulfonylphenolate (CID 15944832) is sodium 2-nitro-4-(3-nitro-4-oxidophenyl)sulfonylphenolate.
What is the SMILES notation for sodium 2-nitro-4-(3-nitro-4-oxidophenyl)sulfonylphenolate?
The canonical SMILES for sodium 2-nitro-4-(3-nitro-4-oxidophenyl)sulfonylphenolate is O=[N+]([O-])c1cc(S(=O)(=O)c2ccc([O-])c([N+](=O)[O-])c2)ccc1[O-].[Na+].
What is the InChIKey of sodium 2-nitro-4-(3-nitro-4-oxidophenyl)sulfonylphenolate?
The InChIKey is UUOCGCZJZYSDJP-UHFFFAOYSA-L. The full InChI is InChI=1S/C12H8N2O8S.Na/c15-11-3-1-7(5-9(11)13(17)18)23(21,22)8-2-4-12(16)10(6-8)14(19)20;/h1-6,15-16H;/q;+1/p-2.
What are the key properties of sodium 2-nitro-4-(3-nitro-4-oxidophenyl)sulfonylphenolate?
sodium 2-nitro-4-(3-nitro-4-oxidophenyl)sulfonylphenolate has a molecular weight of 361.24 g/mol, XLogP of -2.51, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-nitro-4-(3-nitro-4-oxidophenyl)sulfonylphenolate is sourced from PubChem (CID 15944832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).