azanium 2-methyl-4-nitrobenzenesulfonate

C7H10N2O5S — CID 163648407

IUPACazanium 2-methyl-4-nitrobenzenesulfonate
SMILESCc1cc([N+](=O)[O-])ccc1S(=O)(=O)[O-].[NH4+]
InChIInChI=1S/C7H7NO5S.H3N/c1-5-4-6(8(9)10)2-3-7(5)14(11,12)13;/h2-4H,1H3,(H,11,12,13);1H3
InChIKeyIKEHRADYOSLNGK-UHFFFAOYSA-N
MW234.23 g/mol
LogP1.18
Rot. Bonds2

About azanium 2-methyl-4-nitrobenzenesulfonate

azanium 2-methyl-4-nitrobenzenesulfonate (PubChem CID 163648407) has the molecular formula C7H10N2O5S and a molecular weight of 234.23 g/mol. Its IUPAC name is azanium 2-methyl-4-nitrobenzenesulfonate.

Molecular Properties

Compound Nameazanium 2-methyl-4-nitrobenzenesulfonate
PubChem CID163648407
Molecular FormulaC7H10N2O5S
Molecular Weight234.23 g/mol
Exact Mass234.03
IUPAC Nameazanium 2-methyl-4-nitrobenzenesulfonate
SMILESCc1cc([N+](=O)[O-])ccc1S(=O)(=O)[O-].[NH4+]
InChIInChI=1S/C7H7NO5S.H3N/c1-5-4-6(8(9)10)2-3-7(5)14(11,12)13;/h2-4H,1H3,(H,11,12,13);1H3
InChIKeyIKEHRADYOSLNGK-UHFFFAOYSA-N
XLogP1.18
TPSA136.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.23
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 azanium 2-methyl-4-nitrobenzenesulfonate 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

sodium 2-methyl-4-nitrobenzenesulfonate
CID 517339
2-methyl-4-nitrobenzenesulfonic acid;hydrochloride
CID 88842241
N,2-dimethyl-4-nitrobenzenesulfonamide
CID 37477651
methyl 2-methyl-4-nitrobenzenesulfonate
CID 163476043
N,N,2-trimethyl-4-nitrobenzenesulfonamide
CID 37477641
1,2-dimethyl-4-nitrobenzene;ethane
CID 90784792
2,2-dimethyl-N-(2-methyl-4-nitrophenyl)sulfonylpropanamide
CID 47295985
N-(1-amino-2-methylpropan-2-yl)-2-methyl-4-nitrobenzenesulfonamide
CID 63194182
2-methyl-N-[2-(methylamino)ethyl]-4-nitrobenzenesulfonamide;hydrochloride
CID 119973287
2-methyl-5-nitroaniline sulfate
CID 20841862
sodium;2-amino-5-nitrobenzenesulfonate;azane
CID 173065886
2-methyl-5-nitrobenzenesulfonyl chloride
CID 8457

Frequently Asked Questions

What is the IUPAC name of azanium 2-methyl-4-nitrobenzenesulfonate?
The IUPAC name of azanium 2-methyl-4-nitrobenzenesulfonate (CID 163648407) is azanium 2-methyl-4-nitrobenzenesulfonate.
What is the SMILES notation for azanium 2-methyl-4-nitrobenzenesulfonate?
The canonical SMILES for azanium 2-methyl-4-nitrobenzenesulfonate is Cc1cc([N+](=O)[O-])ccc1S(=O)(=O)[O-].[NH4+].
What is the InChIKey of azanium 2-methyl-4-nitrobenzenesulfonate?
The InChIKey is IKEHRADYOSLNGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7NO5S.H3N/c1-5-4-6(8(9)10)2-3-7(5)14(11,12)13;/h2-4H,1H3,(H,11,12,13);1H3.
What are the key properties of azanium 2-methyl-4-nitrobenzenesulfonate?
azanium 2-methyl-4-nitrobenzenesulfonate has a molecular weight of 234.23 g/mol, XLogP of 1.18, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for azanium 2-methyl-4-nitrobenzenesulfonate is sourced from PubChem (CID 163648407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).