sodium dinitro-(2-nitrophenyl)methanesulfonate

C7H4N3NaO9S — CID 139815754

IUPACsodium dinitro-(2-nitrophenyl)methanesulfonate
SMILESO=[N+]([O-])c1ccccc1C([N+](=O)[O-])([N+](=O)[O-])S(=O)(=O)[O-].[Na+]
InChIInChI=1S/C7H5N3O9S.Na/c11-8(12)6-4-2-1-3-5(6)7(9(13)14,10(15)16)20(17,18)19;/h1-4H,(H,17,18,19);/q;+1/p-1
InChIKeyKVIRNAUYZQVXQT-UHFFFAOYSA-M
MW329.18 g/mol
LogP-3.19
Rot. Bonds5

About sodium dinitro-(2-nitrophenyl)methanesulfonate

sodium dinitro-(2-nitrophenyl)methanesulfonate (PubChem CID 139815754) has the molecular formula C7H4N3NaO9S and a molecular weight of 329.18 g/mol. Its IUPAC name is sodium dinitro-(2-nitrophenyl)methanesulfonate.

Molecular Properties

Compound Namesodium dinitro-(2-nitrophenyl)methanesulfonate
PubChem CID139815754
Molecular FormulaC7H4N3NaO9S
Molecular Weight329.18 g/mol
Exact Mass328.96
IUPAC Namesodium dinitro-(2-nitrophenyl)methanesulfonate
SMILESO=[N+]([O-])c1ccccc1C([N+](=O)[O-])([N+](=O)[O-])S(=O)(=O)[O-].[Na+]
InChIInChI=1S/C7H5N3O9S.Na/c11-8(12)6-4-2-1-3-5(6)7(9(13)14,10(15)16)20(17,18)19;/h1-4H,(H,17,18,19);/q;+1/p-1
InChIKeyKVIRNAUYZQVXQT-UHFFFAOYSA-M
XLogP-3.19
TPSA186.62 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.18
LogP ≤ 5-3.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', '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

1-nitro-2-(2-nitropropan-2-yl)benzene
CID 87409221
1-[dinitro(phenyl)methyl]-2-nitrobenzene
CID 88645893
(2-nitrophenyl)methanetricarboxylic acid
CID 140983410
1-[bromo(dimethoxy)methyl]-2-nitrobenzene
CID 54203856
iron(2+);bis(2-nitrobenzenesulfonate)
CID 141179187
1-nitro-2-(2-nitrophenyl)sulfonylsulfonylbenzene
CID 54533031
1-tert-butyl-2-nitrobenzene;nitrous acid
CID 175422858
azanide;1,2-dinitrobenzene;platinum
CID 158959684
methyl (2S)-2-amino-2-(2-nitrophenyl)propanoate
CID 175893615
(2S)-2-amino-2-(2-nitrophenyl)propanenitrile
CID 130719593
1,1-difluoro-2-(2-nitrophenyl)propan-2-ol
CID 80605364
1-amino-2-(2-nitrophenyl)propan-2-ol
CID 56635721

Frequently Asked Questions

What is the IUPAC name of sodium dinitro-(2-nitrophenyl)methanesulfonate?
The IUPAC name of sodium dinitro-(2-nitrophenyl)methanesulfonate (CID 139815754) is sodium dinitro-(2-nitrophenyl)methanesulfonate.
What is the SMILES notation for sodium dinitro-(2-nitrophenyl)methanesulfonate?
The canonical SMILES for sodium dinitro-(2-nitrophenyl)methanesulfonate is O=[N+]([O-])c1ccccc1C([N+](=O)[O-])([N+](=O)[O-])S(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium dinitro-(2-nitrophenyl)methanesulfonate?
The InChIKey is KVIRNAUYZQVXQT-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H5N3O9S.Na/c11-8(12)6-4-2-1-3-5(6)7(9(13)14,10(15)16)20(17,18)19;/h1-4H,(H,17,18,19);/q;+1/p-1.
What are the key properties of sodium dinitro-(2-nitrophenyl)methanesulfonate?
sodium dinitro-(2-nitrophenyl)methanesulfonate has a molecular weight of 329.18 g/mol, XLogP of -3.19, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for sodium dinitro-(2-nitrophenyl)methanesulfonate is sourced from PubChem (CID 139815754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).