2-[2-(2-methoxy-4-nitrophenyl)-3-(1,3-oxazol-4-yl)tetrazol-3-ium-5-yl]benzenesulfonic acid

C17H13N6O7S+ — CID 129143534

IUPAC2-[2-(2-methoxy-4-nitrophenyl)-3-(1,3-oxazol-4-yl)tetrazol-3-ium-5-yl]benzenesulfonic acid
SMILESCOc1cc([N+](=O)[O-])ccc1-n1nc(-c2ccccc2S(=O)(=O)O)n[n+]1-c1cocn1
InChIInChI=1S/C17H12N6O7S/c1-29-14-8-11(23(24)25)6-7-13(14)21-19-17(20-22(21)16-9-30-10-18-16)12-4-2-3-5-15(12)31(26,27)28/h2-10H,1H3/p+1
InChIKeyGBCDCYFOKQFRKC-UHFFFAOYSA-O
MW445.39 g/mol
LogP1.36
Rot. Bonds6

About 2-[2-(2-methoxy-4-nitrophenyl)-3-(1,3-oxazol-4-yl)tetrazol-3-ium-5-yl]benzenesulfonic acid

2-[2-(2-methoxy-4-nitrophenyl)-3-(1,3-oxazol-4-yl)tetrazol-3-ium-5-yl]benzenesulfonic acid (PubChem CID 129143534) has the molecular formula C17H13N6O7S+ and a molecular weight of 445.39 g/mol. Its IUPAC name is 2-[2-(2-methoxy-4-nitrophenyl)-3-(1,3-oxazol-4-yl)tetrazol-3-ium-5-yl]benzenesulfonic acid.

Molecular Properties

Compound Name2-[2-(2-methoxy-4-nitrophenyl)-3-(1,3-oxazol-4-yl)tetrazol-3-ium-5-yl]benzenesulfonic acid
PubChem CID129143534
Molecular FormulaC17H13N6O7S+
Molecular Weight445.39 g/mol
Exact Mass445.06
IUPAC Name2-[2-(2-methoxy-4-nitrophenyl)-3-(1,3-oxazol-4-yl)tetrazol-3-ium-5-yl]benzenesulfonic acid
SMILESCOc1cc([N+](=O)[O-])ccc1-n1nc(-c2ccccc2S(=O)(=O)O)n[n+]1-c1cocn1
InChIInChI=1S/C17H12N6O7S/c1-29-14-8-11(23(24)25)6-7-13(14)21-19-17(20-22(21)16-9-30-10-18-16)12-4-2-3-5-15(12)31(26,27)28/h2-10H,1H3/p+1
InChIKeyGBCDCYFOKQFRKC-UHFFFAOYSA-O
XLogP1.36
TPSA167.36 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.39
LogP ≤ 51.36
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'}

Analyze 2-[2-(2-methoxy-4-nitrophenyl)-3-(1,3-oxazol-4-yl)tetrazol-3-ium-5-yl]benzenesulfonic 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-[2-(4-methylphenyl)-3-(4-nitrophenyl)tetrazol-3-ium-5-yl]benzenesulfonic acid
CID 129143550
4-[2-(2-methoxy-4-nitrophenyl)-3-methyltetrazol-3-ium-5-yl]-3-methylbenzenesulfonic acid
CID 160787114
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)tetrazol-5-yl]benzene-1,3-disulfonic acid
CID 172773789
2-[2-(2-methoxy-4-nitrophenyl)-3-pyridazin-4-yl-1H-tetrazol-5-yl]benzenesulfonic acid
CID 129143555
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-methoxy-4-nitrophenoxy)-1-phenylethanone
CID 60606157
4-(difluoromethyl)-1-(2-methoxy-4-nitrophenyl)imidazole
CID 66859203

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-methoxy-4-nitrophenyl)-3-(1,3-oxazol-4-yl)tetrazol-3-ium-5-yl]benzenesulfonic acid?
The IUPAC name of 2-[2-(2-methoxy-4-nitrophenyl)-3-(1,3-oxazol-4-yl)tetrazol-3-ium-5-yl]benzenesulfonic acid (CID 129143534) is 2-[2-(2-methoxy-4-nitrophenyl)-3-(1,3-oxazol-4-yl)tetrazol-3-ium-5-yl]benzenesulfonic acid.
What is the SMILES notation for 2-[2-(2-methoxy-4-nitrophenyl)-3-(1,3-oxazol-4-yl)tetrazol-3-ium-5-yl]benzenesulfonic acid?
The canonical SMILES for 2-[2-(2-methoxy-4-nitrophenyl)-3-(1,3-oxazol-4-yl)tetrazol-3-ium-5-yl]benzenesulfonic acid is COc1cc([N+](=O)[O-])ccc1-n1nc(-c2ccccc2S(=O)(=O)O)n[n+]1-c1cocn1.
What is the InChIKey of 2-[2-(2-methoxy-4-nitrophenyl)-3-(1,3-oxazol-4-yl)tetrazol-3-ium-5-yl]benzenesulfonic acid?
The InChIKey is GBCDCYFOKQFRKC-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H12N6O7S/c1-29-14-8-11(23(24)25)6-7-13(14)21-19-17(20-22(21)16-9-30-10-18-16)12-4-2-3-5-15(12)31(26,27)28/h2-10H,1H3/p+1.
What are the key properties of 2-[2-(2-methoxy-4-nitrophenyl)-3-(1,3-oxazol-4-yl)tetrazol-3-ium-5-yl]benzenesulfonic acid?
2-[2-(2-methoxy-4-nitrophenyl)-3-(1,3-oxazol-4-yl)tetrazol-3-ium-5-yl]benzenesulfonic acid has a molecular weight of 445.39 g/mol, XLogP of 1.36, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-methoxy-4-nitrophenyl)-3-(1,3-oxazol-4-yl)tetrazol-3-ium-5-yl]benzenesulfonic acid is sourced from PubChem (CID 129143534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).