sodium 2-methyl-3,5-dinitrobenzenesulfonic acid

C7H6N2NaO7S+ — CID 54602379

IUPACsodium 2-methyl-3,5-dinitrobenzenesulfonic acid
SMILESCc1c([N+](=O)[O-])cc([N+](=O)[O-])cc1S(=O)(=O)O.[Na+]
InChIInChI=1S/C7H6N2O7S.Na/c1-4-6(9(12)13)2-5(8(10)11)3-7(4)17(14,15)16;/h2-3H,1H3,(H,14,15,16);/q;+1
InChIKeyXDILPOZREVZSHM-UHFFFAOYSA-N
MW285.19 g/mol
LogP-1.94
Rot. Bonds3

About sodium 2-methyl-3,5-dinitrobenzenesulfonic acid

sodium 2-methyl-3,5-dinitrobenzenesulfonic acid (PubChem CID 54602379) has the molecular formula C7H6N2NaO7S+ and a molecular weight of 285.19 g/mol. Its IUPAC name is sodium 2-methyl-3,5-dinitrobenzenesulfonic acid.

Molecular Properties

Compound Namesodium 2-methyl-3,5-dinitrobenzenesulfonic acid
PubChem CID54602379
Molecular FormulaC7H6N2NaO7S+
Molecular Weight285.19 g/mol
Exact Mass284.98
IUPAC Namesodium 2-methyl-3,5-dinitrobenzenesulfonic acid
SMILESCc1c([N+](=O)[O-])cc([N+](=O)[O-])cc1S(=O)(=O)O.[Na+]
InChIInChI=1S/C7H6N2O7S.Na/c1-4-6(9(12)13)2-5(8(10)11)3-7(4)17(14,15)16;/h2-3H,1H3,(H,14,15,16);/q;+1
InChIKeyXDILPOZREVZSHM-UHFFFAOYSA-N
XLogP-1.94
TPSA140.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.19
LogP ≤ 5-1.94
H-Bond Donors ≤ 51
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': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-methyl-3,5-dinitrobenzenesulfonamide
CID 4554776
2-methyl-1,3,5-trinitrobenzene
CID 87172748
2-amino-3-methyl-5-nitrobenzenesulfonic acid
CID 20545453
sodium 2-methyl-5-nitrobenzenesulfonic acid
CID 23718308
CID 131880892
CID 131880892
benzene-1,4-diol;2-methyl-1,3,5-trinitrobenzene
CID 88762858
2-amino-4,6-dinitrobenzenesulfonic acid
CID 130181246
2,5-dinitrobenzenesulfonic acid;sulfurochloridic acid
CID 89253341
2-methyl-4,6-dinitrophenol;2-methyl-1,3,5-trinitrobenzene
CID 87639053
2-methyl-4-nitrobenzenesulfonic acid;hydrochloride
CID 88842241
nickel(2+);bis(2,4,6-trinitrobenzenesulfonate)
CID 517494
sodium;hydride;2-methyl-4,6-dinitrophenol
CID 173366474

Frequently Asked Questions

What is the IUPAC name of sodium 2-methyl-3,5-dinitrobenzenesulfonic acid?
The IUPAC name of sodium 2-methyl-3,5-dinitrobenzenesulfonic acid (CID 54602379) is sodium 2-methyl-3,5-dinitrobenzenesulfonic acid.
What is the SMILES notation for sodium 2-methyl-3,5-dinitrobenzenesulfonic acid?
The canonical SMILES for sodium 2-methyl-3,5-dinitrobenzenesulfonic acid is Cc1c([N+](=O)[O-])cc([N+](=O)[O-])cc1S(=O)(=O)O.[Na+].
What is the InChIKey of sodium 2-methyl-3,5-dinitrobenzenesulfonic acid?
The InChIKey is XDILPOZREVZSHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6N2O7S.Na/c1-4-6(9(12)13)2-5(8(10)11)3-7(4)17(14,15)16;/h2-3H,1H3,(H,14,15,16);/q;+1.
What are the key properties of sodium 2-methyl-3,5-dinitrobenzenesulfonic acid?
sodium 2-methyl-3,5-dinitrobenzenesulfonic acid has a molecular weight of 285.19 g/mol, XLogP of -1.94, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-methyl-3,5-dinitrobenzenesulfonic acid is sourced from PubChem (CID 54602379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).