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

C20H15N6O8S+ — CID 129143501

IUPAC3-[2-(2-methoxy-4-nitrophenyl)-3-(4-nitrophenyl)tetrazol-2-ium-5-yl]benzenesulfonic acid
SMILESCOc1cc([N+](=O)[O-])ccc1-[n+]1nc(-c2cccc(S(=O)(=O)O)c2)nn1-c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H14N6O8S/c1-34-19-12-16(26(29)30)9-10-18(19)24-22-20(13-3-2-4-17(11-13)35(31,32)33)21-23(24)14-5-7-15(8-6-14)25(27)28/h2-12H,1H3/p+1
InChIKeyWQQCZCVDJLLJKB-UHFFFAOYSA-O
MW499.44 g/mol
LogP2.28
Rot. Bonds7

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

3-[2-(2-methoxy-4-nitrophenyl)-3-(4-nitrophenyl)tetrazol-2-ium-5-yl]benzenesulfonic acid (PubChem CID 129143501) has the molecular formula C20H15N6O8S+ and a molecular weight of 499.44 g/mol. Its IUPAC name is 3-[2-(2-methoxy-4-nitrophenyl)-3-(4-nitrophenyl)tetrazol-2-ium-5-yl]benzenesulfonic acid.

Molecular Properties

Compound Name3-[2-(2-methoxy-4-nitrophenyl)-3-(4-nitrophenyl)tetrazol-2-ium-5-yl]benzenesulfonic acid
PubChem CID129143501
Molecular FormulaC20H15N6O8S+
Molecular Weight499.44 g/mol
Exact Mass499.07
IUPAC Name3-[2-(2-methoxy-4-nitrophenyl)-3-(4-nitrophenyl)tetrazol-2-ium-5-yl]benzenesulfonic acid
SMILESCOc1cc([N+](=O)[O-])ccc1-[n+]1nc(-c2cccc(S(=O)(=O)O)c2)nn1-c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H14N6O8S/c1-34-19-12-16(26(29)30)9-10-18(19)24-22-20(13-3-2-4-17(11-13)35(31,32)33)21-23(24)14-5-7-15(8-6-14)25(27)28/h2-12H,1H3/p+1
InChIKeyWQQCZCVDJLLJKB-UHFFFAOYSA-O
XLogP2.28
TPSA184.47 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.44
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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

CID 86222743
CID 86222743
2-[2-(2,4-dinitrophenyl)-3-(4-nitrophenyl)tetrazol-2-ium-5-yl]benzenesulfonic acid
CID 140902186
4-[2-(2-methoxy-4-nitrophenyl)-3-methyltetrazol-3-ium-5-yl]-3-methylbenzenesulfonic acid
CID 160787114
2-naphthalen-1-yl-3-(4-nitrophenyl)-5-phenyltetrazol-2-ium;hydrochloride
CID 126959035
5-[(4-methylphenyl)diazenyl]-2-[3-(4-nitrophenyl)-5-phenyltetrazol-2-ium-2-yl]benzenesulfonate
CID 134164447
2-[2-(2-methoxy-4-nitrophenyl)-3-(1,3-oxazol-4-yl)tetrazol-3-ium-5-yl]benzenesulfonic acid
CID 129143534
3-nitrobenzenesulfonic acid
CID 7387
azane;3-nitrobenzenesulfonic acid
CID 158094440
4-[2-(2-methoxy-4-nitrophenyl)tetrazol-5-yl]benzene-1,3-disulfonic acid
CID 172773789
3-(2,6-dimethoxyphenyl)benzenesulfonic acid
CID 87742445
magnesium;hydride;3-nitrobenzenesulfonic acid
CID 175405525
sodium;hydride;3-nitrobenzenesulfonic acid
CID 173005538

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-methoxy-4-nitrophenyl)-3-(4-nitrophenyl)tetrazol-2-ium-5-yl]benzenesulfonic acid?
The IUPAC name of 3-[2-(2-methoxy-4-nitrophenyl)-3-(4-nitrophenyl)tetrazol-2-ium-5-yl]benzenesulfonic acid (CID 129143501) is 3-[2-(2-methoxy-4-nitrophenyl)-3-(4-nitrophenyl)tetrazol-2-ium-5-yl]benzenesulfonic acid.
What is the SMILES notation for 3-[2-(2-methoxy-4-nitrophenyl)-3-(4-nitrophenyl)tetrazol-2-ium-5-yl]benzenesulfonic acid?
The canonical SMILES for 3-[2-(2-methoxy-4-nitrophenyl)-3-(4-nitrophenyl)tetrazol-2-ium-5-yl]benzenesulfonic acid is COc1cc([N+](=O)[O-])ccc1-[n+]1nc(-c2cccc(S(=O)(=O)O)c2)nn1-c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 3-[2-(2-methoxy-4-nitrophenyl)-3-(4-nitrophenyl)tetrazol-2-ium-5-yl]benzenesulfonic acid?
The InChIKey is WQQCZCVDJLLJKB-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H14N6O8S/c1-34-19-12-16(26(29)30)9-10-18(19)24-22-20(13-3-2-4-17(11-13)35(31,32)33)21-23(24)14-5-7-15(8-6-14)25(27)28/h2-12H,1H3/p+1.
What are the key properties of 3-[2-(2-methoxy-4-nitrophenyl)-3-(4-nitrophenyl)tetrazol-2-ium-5-yl]benzenesulfonic acid?
3-[2-(2-methoxy-4-nitrophenyl)-3-(4-nitrophenyl)tetrazol-2-ium-5-yl]benzenesulfonic acid has a molecular weight of 499.44 g/mol, XLogP of 2.28, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-methoxy-4-nitrophenyl)-3-(4-nitrophenyl)tetrazol-2-ium-5-yl]benzenesulfonic acid is sourced from PubChem (CID 129143501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).