4-[2-(2-methoxy-4-nitrophenyl)-3-methyltetrazol-3-ium-5-yl]-3-methylbenzenesulfonic acid

C16H16N5O6S+ — CID 160787114

IUPAC4-[2-(2-methoxy-4-nitrophenyl)-3-methyltetrazol-3-ium-5-yl]-3-methylbenzenesulfonic acid
SMILESCOc1cc([N+](=O)[O-])ccc1-n1nc(-c2ccc(S(=O)(=O)O)cc2C)n[n+]1C
InChIInChI=1S/C16H15N5O6S/c1-10-8-12(28(24,25)26)5-6-13(10)16-17-19(2)20(18-16)14-7-4-11(21(22)23)9-15(14)27-3/h4-9H,1-3H3/p+1
InChIKeyLMOFGHSJZRQICF-UHFFFAOYSA-O
MW406.40 g/mol
LogP1.23
Rot. Bonds5

About 4-[2-(2-methoxy-4-nitrophenyl)-3-methyltetrazol-3-ium-5-yl]-3-methylbenzenesulfonic acid

4-[2-(2-methoxy-4-nitrophenyl)-3-methyltetrazol-3-ium-5-yl]-3-methylbenzenesulfonic acid (PubChem CID 160787114) has the molecular formula C16H16N5O6S+ and a molecular weight of 406.40 g/mol. Its IUPAC name is 4-[2-(2-methoxy-4-nitrophenyl)-3-methyltetrazol-3-ium-5-yl]-3-methylbenzenesulfonic acid.

Molecular Properties

Compound Name4-[2-(2-methoxy-4-nitrophenyl)-3-methyltetrazol-3-ium-5-yl]-3-methylbenzenesulfonic acid
PubChem CID160787114
Molecular FormulaC16H16N5O6S+
Molecular Weight406.40 g/mol
Exact Mass406.08
IUPAC Name4-[2-(2-methoxy-4-nitrophenyl)-3-methyltetrazol-3-ium-5-yl]-3-methylbenzenesulfonic acid
SMILESCOc1cc([N+](=O)[O-])ccc1-n1nc(-c2ccc(S(=O)(=O)O)cc2C)n[n+]1C
InChIInChI=1S/C16H15N5O6S/c1-10-8-12(28(24,25)26)5-6-13(10)16-17-19(2)20(18-16)14-7-4-11(21(22)23)9-15(14)27-3/h4-9H,1-3H3/p+1
InChIKeyLMOFGHSJZRQICF-UHFFFAOYSA-O
XLogP1.23
TPSA141.33 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.40
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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
4-[2-(2-methoxy-4-nitrophenyl)tetrazol-5-yl]benzene-1,3-disulfonic acid
CID 172773789
2-[2-(2-methoxy-4-nitrophenyl)-3-(1,3-oxazol-4-yl)tetrazol-3-ium-5-yl]benzenesulfonic acid
CID 129143534
3-[2-(2-methoxy-4-nitrophenyl)-3-(4-nitrophenyl)tetrazol-2-ium-5-yl]benzenesulfonic acid
CID 129143501
1-(2-methoxy-4-nitrophenyl)imidazole
CID 22459644
(2-methoxy-5-nitrophenyl) hydrogen sulfate
CID 91556301
(3S,4S)-1-(2-methoxy-4-nitrophenyl)pyrrolidine-3,4-diol
CID 58386081
2-[2-(4-methylphenyl)-3-(4-nitrophenyl)tetrazol-3-ium-5-yl]benzenesulfonic acid
CID 129143550
4-nitrobenzenesulfonic acid
CID 160847002
2-[[(3-methoxy-4-methylbenzoyl)amino]methyl]-4-nitrophenolate
CID 9090952
3,4-dimethylbenzenesulfonic acid;hydrate
CID 155773835
2-[2-(2-methoxy-4-nitrophenyl)-3-pyridazin-4-yl-1H-tetrazol-5-yl]benzenesulfonic acid
CID 129143555

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-methoxy-4-nitrophenyl)-3-methyltetrazol-3-ium-5-yl]-3-methylbenzenesulfonic acid?
The IUPAC name of 4-[2-(2-methoxy-4-nitrophenyl)-3-methyltetrazol-3-ium-5-yl]-3-methylbenzenesulfonic acid (CID 160787114) is 4-[2-(2-methoxy-4-nitrophenyl)-3-methyltetrazol-3-ium-5-yl]-3-methylbenzenesulfonic acid.
What is the SMILES notation for 4-[2-(2-methoxy-4-nitrophenyl)-3-methyltetrazol-3-ium-5-yl]-3-methylbenzenesulfonic acid?
The canonical SMILES for 4-[2-(2-methoxy-4-nitrophenyl)-3-methyltetrazol-3-ium-5-yl]-3-methylbenzenesulfonic acid is COc1cc([N+](=O)[O-])ccc1-n1nc(-c2ccc(S(=O)(=O)O)cc2C)n[n+]1C.
What is the InChIKey of 4-[2-(2-methoxy-4-nitrophenyl)-3-methyltetrazol-3-ium-5-yl]-3-methylbenzenesulfonic acid?
The InChIKey is LMOFGHSJZRQICF-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H15N5O6S/c1-10-8-12(28(24,25)26)5-6-13(10)16-17-19(2)20(18-16)14-7-4-11(21(22)23)9-15(14)27-3/h4-9H,1-3H3/p+1.
What are the key properties of 4-[2-(2-methoxy-4-nitrophenyl)-3-methyltetrazol-3-ium-5-yl]-3-methylbenzenesulfonic acid?
4-[2-(2-methoxy-4-nitrophenyl)-3-methyltetrazol-3-ium-5-yl]-3-methylbenzenesulfonic acid has a molecular weight of 406.40 g/mol, XLogP of 1.23, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-methoxy-4-nitrophenyl)-3-methyltetrazol-3-ium-5-yl]-3-methylbenzenesulfonic acid is sourced from PubChem (CID 160787114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).