sodium 2-methyl-5-nitrobenzenesulfonic acid

C7H7NNaO5S+ — CID 23718308

IUPACsodium 2-methyl-5-nitrobenzenesulfonic acid
SMILESCc1ccc([N+](=O)[O-])cc1S(=O)(=O)O.[Na+]
InChIInChI=1S/C7H7NO5S.Na/c1-5-2-3-6(8(9)10)4-7(5)14(11,12)13;/h2-4H,1H3,(H,11,12,13);/q;+1
InChIKeyDAKNGKGXAIKYKW-UHFFFAOYSA-N
MW240.19 g/mol
LogP-1.85
Rot. Bonds2

About sodium 2-methyl-5-nitrobenzenesulfonic acid

sodium 2-methyl-5-nitrobenzenesulfonic acid (PubChem CID 23718308) has the molecular formula C7H7NNaO5S+ and a molecular weight of 240.19 g/mol. Its IUPAC name is sodium 2-methyl-5-nitrobenzenesulfonic acid.

Molecular Properties

Compound Namesodium 2-methyl-5-nitrobenzenesulfonic acid
PubChem CID23718308
Molecular FormulaC7H7NNaO5S+
Molecular Weight240.19 g/mol
Exact Mass239.99
IUPAC Namesodium 2-methyl-5-nitrobenzenesulfonic acid
SMILESCc1ccc([N+](=O)[O-])cc1S(=O)(=O)O.[Na+]
InChIInChI=1S/C7H7NO5S.Na/c1-5-2-3-6(8(9)10)4-7(5)14(11,12)13;/h2-4H,1H3,(H,11,12,13);/q;+1
InChIKeyDAKNGKGXAIKYKW-UHFFFAOYSA-N
XLogP-1.85
TPSA97.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.19
LogP ≤ 5-1.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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'}

Analyze sodium 2-methyl-5-nitrobenzenesulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-methyl-4-nitrobenzenesulfonic acid;hydrochloride
CID 88842241
2-methyl-5-nitrobenzenesulfonyl chloride
CID 8457
2-amino-3-methyl-5-nitrobenzenesulfonic acid
CID 20545453
2-fluoro-5-nitrobenzenesulfonic acid;hydrochloride
CID 174777146
sodium;hydride;4-nitro-2-sulfobenzoic acid
CID 173234399
CID 131878573
CID 131878573
sodium;2-chloro-4-nitrobenzenesulfonic acid;hydride
CID 173278342
2,5-dinitrobenzenesulfonic acid;sulfurochloridic acid
CID 89253341
sodium 2-methyl-3,5-dinitrobenzenesulfonic acid
CID 54602379
2-methyl-5-nitrobenzenesulfonamide;2-methyl-5-nitrobenzenesulfonyl chloride
CID 159304937
sodium;2-carbamoyl-5-nitrobenzenesulfonic acid;hydride
CID 173084688
sodium 2-methyl-4-nitrobenzenesulfonate
CID 517339

Frequently Asked Questions

What is the IUPAC name of sodium 2-methyl-5-nitrobenzenesulfonic acid?
The IUPAC name of sodium 2-methyl-5-nitrobenzenesulfonic acid (CID 23718308) is sodium 2-methyl-5-nitrobenzenesulfonic acid.
What is the SMILES notation for sodium 2-methyl-5-nitrobenzenesulfonic acid?
The canonical SMILES for sodium 2-methyl-5-nitrobenzenesulfonic acid is Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)O.[Na+].
What is the InChIKey of sodium 2-methyl-5-nitrobenzenesulfonic acid?
The InChIKey is DAKNGKGXAIKYKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7NO5S.Na/c1-5-2-3-6(8(9)10)4-7(5)14(11,12)13;/h2-4H,1H3,(H,11,12,13);/q;+1.
What are the key properties of sodium 2-methyl-5-nitrobenzenesulfonic acid?
sodium 2-methyl-5-nitrobenzenesulfonic acid has a molecular weight of 240.19 g/mol, XLogP of -1.85, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-methyl-5-nitrobenzenesulfonic acid is sourced from PubChem (CID 23718308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).