4-methoxy-5-[3-(2-methoxy-4-nitro-5-sulfophenyl)-5-phenyltetrazol-2-ium-2-yl]-2-nitrobenzenesulfonate

C21H16N6O12S2 — CID 3799592

IUPAC4-methoxy-5-[3-(2-methoxy-4-nitro-5-sulfophenyl)-5-phenyltetrazol-2-ium-2-yl]-2-nitrobenzenesulfonate
SMILESCOc1cc([N+](=O)[O-])c(S(=O)(=O)O)cc1-n1nc(-c2ccccc2)n[n+]1-c1cc(S(=O)(=O)[O-])c([N+](=O)[O-])cc1OC
InChIInChI=1S/C21H16N6O12S2/c1-38-17-8-15(26(28)29)19(40(32,33)34)10-13(17)24-22-21(12-6-4-3-5-7-12)23-25(24)14-11-20(41(35,36)37)16(27(30)31)9-18(14)39-2/h3-11H,1-2H3,(H-,32,33,34,35,36,37)
InChIKeyXFBUZFFSZFJSTK-UHFFFAOYSA-N
MW608.52 g/mol
LogP1.20
Rot. Bonds9

About 4-methoxy-5-[3-(2-methoxy-4-nitro-5-sulfophenyl)-5-phenyltetrazol-2-ium-2-yl]-2-nitrobenzenesulfonate

4-methoxy-5-[3-(2-methoxy-4-nitro-5-sulfophenyl)-5-phenyltetrazol-2-ium-2-yl]-2-nitrobenzenesulfonate (PubChem CID 3799592) has the molecular formula C21H16N6O12S2 and a molecular weight of 608.52 g/mol. Its IUPAC name is 4-methoxy-5-[3-(2-methoxy-4-nitro-5-sulfophenyl)-5-phenyltetrazol-2-ium-2-yl]-2-nitrobenzenesulfonate.

Molecular Properties

Compound Name4-methoxy-5-[3-(2-methoxy-4-nitro-5-sulfophenyl)-5-phenyltetrazol-2-ium-2-yl]-2-nitrobenzenesulfonate
PubChem CID3799592
Molecular FormulaC21H16N6O12S2
Molecular Weight608.52 g/mol
Exact Mass608.03
IUPAC Name4-methoxy-5-[3-(2-methoxy-4-nitro-5-sulfophenyl)-5-phenyltetrazol-2-ium-2-yl]-2-nitrobenzenesulfonate
SMILESCOc1cc([N+](=O)[O-])c(S(=O)(=O)O)cc1-n1nc(-c2ccccc2)n[n+]1-c1cc(S(=O)(=O)[O-])c([N+](=O)[O-])cc1OC
InChIInChI=1S/C21H16N6O12S2/c1-38-17-8-15(26(28)29)19(40(32,33)34)10-13(17)24-22-21(12-6-4-3-5-7-12)23-25(24)14-11-20(41(35,36)37)16(27(30)31)9-18(14)39-2/h3-11H,1-2H3,(H-,32,33,34,35,36,37)
InChIKeyXFBUZFFSZFJSTK-UHFFFAOYSA-N
XLogP1.20
TPSA250.90 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.52
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

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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Frequently Asked Questions

What is the IUPAC name of 4-methoxy-5-[3-(2-methoxy-4-nitro-5-sulfophenyl)-5-phenyltetrazol-2-ium-2-yl]-2-nitrobenzenesulfonate?
The IUPAC name of 4-methoxy-5-[3-(2-methoxy-4-nitro-5-sulfophenyl)-5-phenyltetrazol-2-ium-2-yl]-2-nitrobenzenesulfonate (CID 3799592) is 4-methoxy-5-[3-(2-methoxy-4-nitro-5-sulfophenyl)-5-phenyltetrazol-2-ium-2-yl]-2-nitrobenzenesulfonate.
What is the SMILES notation for 4-methoxy-5-[3-(2-methoxy-4-nitro-5-sulfophenyl)-5-phenyltetrazol-2-ium-2-yl]-2-nitrobenzenesulfonate?
The canonical SMILES for 4-methoxy-5-[3-(2-methoxy-4-nitro-5-sulfophenyl)-5-phenyltetrazol-2-ium-2-yl]-2-nitrobenzenesulfonate is COc1cc([N+](=O)[O-])c(S(=O)(=O)O)cc1-n1nc(-c2ccccc2)n[n+]1-c1cc(S(=O)(=O)[O-])c([N+](=O)[O-])cc1OC.
What is the InChIKey of 4-methoxy-5-[3-(2-methoxy-4-nitro-5-sulfophenyl)-5-phenyltetrazol-2-ium-2-yl]-2-nitrobenzenesulfonate?
The InChIKey is XFBUZFFSZFJSTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N6O12S2/c1-38-17-8-15(26(28)29)19(40(32,33)34)10-13(17)24-22-21(12-6-4-3-5-7-12)23-25(24)14-11-20(41(35,36)37)16(27(30)31)9-18(14)39-2/h3-11H,1-2H3,(H-,32,33,34,35,36,37).
What are the key properties of 4-methoxy-5-[3-(2-methoxy-4-nitro-5-sulfophenyl)-5-phenyltetrazol-2-ium-2-yl]-2-nitrobenzenesulfonate?
4-methoxy-5-[3-(2-methoxy-4-nitro-5-sulfophenyl)-5-phenyltetrazol-2-ium-2-yl]-2-nitrobenzenesulfonate has a molecular weight of 608.52 g/mol, XLogP of 1.20, 9 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-5-[3-(2-methoxy-4-nitro-5-sulfophenyl)-5-phenyltetrazol-2-ium-2-yl]-2-nitrobenzenesulfonate is sourced from PubChem (CID 3799592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).