2-[3-(4-nitrophenyl)-5-phenyltetrazol-2-ium-2-yl]-5-[(4-sulfophenyl)diazenyl]benzenesulfonate

C25H17N7O8S2 — CID 140940950

IUPAC2-[3-(4-nitrophenyl)-5-phenyltetrazol-2-ium-2-yl]-5-[(4-sulfophenyl)diazenyl]benzenesulfonate
SMILESO=[N+]([O-])c1ccc(-n2nc(-c3ccccc3)n[n+]2-c2ccc(/N=N/c3ccc(S(=O)(=O)O)cc3)cc2S(=O)(=O)[O-])cc1
InChIInChI=1S/C25H17N7O8S2/c33-32(34)21-11-9-20(10-12-21)30-28-25(17-4-2-1-3-5-17)29-31(30)23-15-8-19(16-24(23)42(38,39)40)27-26-18-6-13-22(14-7-18)41(35,36)37/h1-16H,(H-,35,36,37,38,39,40)/b27-26+
InChIKeyDSZSGWVBUYCRIT-CYYJNZCTSA-N
MW607.59 g/mol
LogP3.69
Rot. Bonds8

About 2-[3-(4-nitrophenyl)-5-phenyltetrazol-2-ium-2-yl]-5-[(4-sulfophenyl)diazenyl]benzenesulfonate

2-[3-(4-nitrophenyl)-5-phenyltetrazol-2-ium-2-yl]-5-[(4-sulfophenyl)diazenyl]benzenesulfonate (PubChem CID 140940950) has the molecular formula C25H17N7O8S2 and a molecular weight of 607.59 g/mol. Its IUPAC name is 2-[3-(4-nitrophenyl)-5-phenyltetrazol-2-ium-2-yl]-5-[(4-sulfophenyl)diazenyl]benzenesulfonate.

Molecular Properties

Compound Name2-[3-(4-nitrophenyl)-5-phenyltetrazol-2-ium-2-yl]-5-[(4-sulfophenyl)diazenyl]benzenesulfonate
PubChem CID140940950
Molecular FormulaC25H17N7O8S2
Molecular Weight607.59 g/mol
Exact Mass607.06
IUPAC Name2-[3-(4-nitrophenyl)-5-phenyltetrazol-2-ium-2-yl]-5-[(4-sulfophenyl)diazenyl]benzenesulfonate
SMILESO=[N+]([O-])c1ccc(-n2nc(-c3ccccc3)n[n+]2-c2ccc(/N=N/c3ccc(S(=O)(=O)O)cc3)cc2S(=O)(=O)[O-])cc1
InChIInChI=1S/C25H17N7O8S2/c33-32(34)21-11-9-20(10-12-21)30-28-25(17-4-2-1-3-5-17)29-31(30)23-15-8-19(16-24(23)42(38,39)40)27-26-18-6-13-22(14-7-18)41(35,36)37/h1-16H,(H-,35,36,37,38,39,40)/b27-26+
InChIKeyDSZSGWVBUYCRIT-CYYJNZCTSA-N
XLogP3.69
TPSA214.02 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.59
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-nitrophenyl)-5-phenyltetrazol-2-ium-2-yl]-5-[(4-sulfophenyl)diazenyl]benzenesulfonate?
The IUPAC name of 2-[3-(4-nitrophenyl)-5-phenyltetrazol-2-ium-2-yl]-5-[(4-sulfophenyl)diazenyl]benzenesulfonate (CID 140940950) is 2-[3-(4-nitrophenyl)-5-phenyltetrazol-2-ium-2-yl]-5-[(4-sulfophenyl)diazenyl]benzenesulfonate.
What is the SMILES notation for 2-[3-(4-nitrophenyl)-5-phenyltetrazol-2-ium-2-yl]-5-[(4-sulfophenyl)diazenyl]benzenesulfonate?
The canonical SMILES for 2-[3-(4-nitrophenyl)-5-phenyltetrazol-2-ium-2-yl]-5-[(4-sulfophenyl)diazenyl]benzenesulfonate is O=[N+]([O-])c1ccc(-n2nc(-c3ccccc3)n[n+]2-c2ccc(/N=N/c3ccc(S(=O)(=O)O)cc3)cc2S(=O)(=O)[O-])cc1.
What is the InChIKey of 2-[3-(4-nitrophenyl)-5-phenyltetrazol-2-ium-2-yl]-5-[(4-sulfophenyl)diazenyl]benzenesulfonate?
The InChIKey is DSZSGWVBUYCRIT-CYYJNZCTSA-N. The full InChI is InChI=1S/C25H17N7O8S2/c33-32(34)21-11-9-20(10-12-21)30-28-25(17-4-2-1-3-5-17)29-31(30)23-15-8-19(16-24(23)42(38,39)40)27-26-18-6-13-22(14-7-18)41(35,36)37/h1-16H,(H-,35,36,37,38,39,40)/b27-26+.
What are the key properties of 2-[3-(4-nitrophenyl)-5-phenyltetrazol-2-ium-2-yl]-5-[(4-sulfophenyl)diazenyl]benzenesulfonate?
2-[3-(4-nitrophenyl)-5-phenyltetrazol-2-ium-2-yl]-5-[(4-sulfophenyl)diazenyl]benzenesulfonate has a molecular weight of 607.59 g/mol, XLogP of 3.69, 8 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-nitrophenyl)-5-phenyltetrazol-2-ium-2-yl]-5-[(4-sulfophenyl)diazenyl]benzenesulfonate is sourced from PubChem (CID 140940950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).