sodium 4-methyl-3,5-dinitrobenzenesulfonate

C7H5N2NaO7S — CID 14323984

IUPACsodium 4-methyl-3,5-dinitrobenzenesulfonate
SMILESCc1c([N+](=O)[O-])cc(S(=O)(=O)[O-])cc1[N+](=O)[O-].[Na+]
InChIInChI=1S/C7H6N2O7S.Na/c1-4-6(8(10)11)2-5(17(14,15)16)3-7(4)9(12)13;/h2-3H,1H3,(H,14,15,16);/q;+1/p-1
InChIKeyYBCIFJCOPCRYJM-UHFFFAOYSA-M
MW284.18 g/mol
LogP-2.28
Rot. Bonds3

About sodium 4-methyl-3,5-dinitrobenzenesulfonate

sodium 4-methyl-3,5-dinitrobenzenesulfonate (PubChem CID 14323984) has the molecular formula C7H5N2NaO7S and a molecular weight of 284.18 g/mol. Its IUPAC name is sodium 4-methyl-3,5-dinitrobenzenesulfonate.

Molecular Properties

Compound Namesodium 4-methyl-3,5-dinitrobenzenesulfonate
PubChem CID14323984
Molecular FormulaC7H5N2NaO7S
Molecular Weight284.18 g/mol
Exact Mass283.97
IUPAC Namesodium 4-methyl-3,5-dinitrobenzenesulfonate
SMILESCc1c([N+](=O)[O-])cc(S(=O)(=O)[O-])cc1[N+](=O)[O-].[Na+]
InChIInChI=1S/C7H6N2O7S.Na/c1-4-6(8(10)11)2-5(17(14,15)16)3-7(4)9(12)13;/h2-3H,1H3,(H,14,15,16);/q;+1/p-1
InChIKeyYBCIFJCOPCRYJM-UHFFFAOYSA-M
XLogP-2.28
TPSA143.48 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.18
LogP ≤ 5-2.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

CID 131880892
CID 131880892
sodium 3-chloro-4,5-dinitrobenzenesulfonate
CID 101305520
3-nitro-4-oxidobenzenesulfonate
CID 3325460
3-amino-4-hydroxy-5-nitrobenzenesulfonate
CID 5144731
2-methyl-1,3,5-trinitrobenzene
CID 87172748
sodium 3,4,5-trimethylbenzenesulfonate
CID 20769674
3-fluoro-4-methyl-5-nitrobenzenesulfonyl fluoride
CID 122236054
3-nitro-4-propan-2-ylbenzenesulfonate
CID 58734670
4-methyl-3,5-dinitroaniline
CID 29574
3-bromo-4-methyl-5-nitrobenzenesulfonic acid
CID 141287889
3-ethyl-4-methyl-5-nitrobenzenesulfonyl chloride
CID 172969391
4-methylsulfonyl-2,6-dinitroaniline
CID 3715196

Frequently Asked Questions

What is the IUPAC name of sodium 4-methyl-3,5-dinitrobenzenesulfonate?
The IUPAC name of sodium 4-methyl-3,5-dinitrobenzenesulfonate (CID 14323984) is sodium 4-methyl-3,5-dinitrobenzenesulfonate.
What is the SMILES notation for sodium 4-methyl-3,5-dinitrobenzenesulfonate?
The canonical SMILES for sodium 4-methyl-3,5-dinitrobenzenesulfonate is Cc1c([N+](=O)[O-])cc(S(=O)(=O)[O-])cc1[N+](=O)[O-].[Na+].
What is the InChIKey of sodium 4-methyl-3,5-dinitrobenzenesulfonate?
The InChIKey is YBCIFJCOPCRYJM-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H6N2O7S.Na/c1-4-6(8(10)11)2-5(17(14,15)16)3-7(4)9(12)13;/h2-3H,1H3,(H,14,15,16);/q;+1/p-1.
What are the key properties of sodium 4-methyl-3,5-dinitrobenzenesulfonate?
sodium 4-methyl-3,5-dinitrobenzenesulfonate has a molecular weight of 284.18 g/mol, XLogP of -2.28, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-methyl-3,5-dinitrobenzenesulfonate is sourced from PubChem (CID 14323984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).