2-[2-(2,4-dinitrophenyl)-3-(4-nitrophenyl)tetrazol-2-ium-5-yl]benzenesulfonic acid

C19H12N7O9S+ — CID 140902186

IUPAC2-[2-(2,4-dinitrophenyl)-3-(4-nitrophenyl)tetrazol-2-ium-5-yl]benzenesulfonic acid
SMILESO=[N+]([O-])c1ccc(-n2nc(-c3ccccc3S(=O)(=O)O)n[n+]2-c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1
InChIInChI=1S/C19H11N7O9S/c27-24(28)13-7-5-12(6-8-13)22-20-19(15-3-1-2-4-18(15)36(33,34)35)21-23(22)16-10-9-14(25(29)30)11-17(16)26(31)32/h1-11H/p+1
InChIKeyYWMUNKRBCVTDNY-UHFFFAOYSA-O
MW514.41 g/mol
LogP2.18
Rot. Bonds7

About 2-[2-(2,4-dinitrophenyl)-3-(4-nitrophenyl)tetrazol-2-ium-5-yl]benzenesulfonic acid

2-[2-(2,4-dinitrophenyl)-3-(4-nitrophenyl)tetrazol-2-ium-5-yl]benzenesulfonic acid (PubChem CID 140902186) has the molecular formula C19H12N7O9S+ and a molecular weight of 514.41 g/mol. Its IUPAC name is 2-[2-(2,4-dinitrophenyl)-3-(4-nitrophenyl)tetrazol-2-ium-5-yl]benzenesulfonic acid.

Molecular Properties

Compound Name2-[2-(2,4-dinitrophenyl)-3-(4-nitrophenyl)tetrazol-2-ium-5-yl]benzenesulfonic acid
PubChem CID140902186
Molecular FormulaC19H12N7O9S+
Molecular Weight514.41 g/mol
Exact Mass514.04
IUPAC Name2-[2-(2,4-dinitrophenyl)-3-(4-nitrophenyl)tetrazol-2-ium-5-yl]benzenesulfonic acid
SMILESO=[N+]([O-])c1ccc(-n2nc(-c3ccccc3S(=O)(=O)O)n[n+]2-c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1
InChIInChI=1S/C19H11N7O9S/c27-24(28)13-7-5-12(6-8-13)22-20-19(15-3-1-2-4-18(15)36(33,34)35)21-23(22)16-10-9-14(25(29)30)11-17(16)26(31)32/h1-11H/p+1
InChIKeyYWMUNKRBCVTDNY-UHFFFAOYSA-O
XLogP2.18
TPSA218.38 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.41
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-[2-naphthalen-1-yl-3-(4-nitrophenyl)tetrazol-2-ium-5-yl]benzenesulfonic acid
CID 129143526
2-[2-(4-methylphenyl)-3-(4-nitrophenyl)tetrazol-3-ium-5-yl]benzenesulfonic acid
CID 129143550
CID 86222743
CID 86222743
4-[2-(2,4-dinitrophenyl)-3-(4-iodophenyl)tetrazol-2-ium-5-yl]benzene-1,3-dithiol
CID 135474820
3-[2-(2-methoxy-4-nitrophenyl)-3-(4-nitrophenyl)tetrazol-2-ium-5-yl]benzenesulfonic acid
CID 129143501
2-[2-(2-methoxy-4-nitrophenyl)-3-(1,3-oxazol-4-yl)tetrazol-3-ium-5-yl]benzenesulfonic acid
CID 129143534
5-[(4-methylphenyl)diazenyl]-2-[3-(4-nitrophenyl)-5-phenyltetrazol-2-ium-2-yl]benzenesulfonate
CID 134164447
2-naphthalen-1-yl-3-(4-nitrophenyl)-5-phenyltetrazol-2-ium;hydrochloride
CID 126959035
sodium 2-(4-iodophenyl)-3-(4-nitrophenyl)-5-phenyltetrazol-3-ium
CID 23698811
4-(1,3-dioxoisoindol-2-yl)-2-nitrobenzenesulfonic acid
CID 168519854
6-nitro-9,10-dioxoanthracene-1-sulfonic acid
CID 21410236
2,5-dinitrobenzenesulfonic acid;sulfurochloridic acid
CID 89253341

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,4-dinitrophenyl)-3-(4-nitrophenyl)tetrazol-2-ium-5-yl]benzenesulfonic acid?
The IUPAC name of 2-[2-(2,4-dinitrophenyl)-3-(4-nitrophenyl)tetrazol-2-ium-5-yl]benzenesulfonic acid (CID 140902186) is 2-[2-(2,4-dinitrophenyl)-3-(4-nitrophenyl)tetrazol-2-ium-5-yl]benzenesulfonic acid.
What is the SMILES notation for 2-[2-(2,4-dinitrophenyl)-3-(4-nitrophenyl)tetrazol-2-ium-5-yl]benzenesulfonic acid?
The canonical SMILES for 2-[2-(2,4-dinitrophenyl)-3-(4-nitrophenyl)tetrazol-2-ium-5-yl]benzenesulfonic acid is O=[N+]([O-])c1ccc(-n2nc(-c3ccccc3S(=O)(=O)O)n[n+]2-c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1.
What is the InChIKey of 2-[2-(2,4-dinitrophenyl)-3-(4-nitrophenyl)tetrazol-2-ium-5-yl]benzenesulfonic acid?
The InChIKey is YWMUNKRBCVTDNY-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H11N7O9S/c27-24(28)13-7-5-12(6-8-13)22-20-19(15-3-1-2-4-18(15)36(33,34)35)21-23(22)16-10-9-14(25(29)30)11-17(16)26(31)32/h1-11H/p+1.
What are the key properties of 2-[2-(2,4-dinitrophenyl)-3-(4-nitrophenyl)tetrazol-2-ium-5-yl]benzenesulfonic acid?
2-[2-(2,4-dinitrophenyl)-3-(4-nitrophenyl)tetrazol-2-ium-5-yl]benzenesulfonic acid has a molecular weight of 514.41 g/mol, XLogP of 2.18, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,4-dinitrophenyl)-3-(4-nitrophenyl)tetrazol-2-ium-5-yl]benzenesulfonic acid is sourced from PubChem (CID 140902186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).