nitric acid;6-nitro-2-(4-nitrophenyl)-1,3-benzothiazole;2-(4-nitrophenyl)-1,3-benzothiazole;sulfuric acid

C26H18N6O13S3 — CID 160544531

IUPACnitric acid;6-nitro-2-(4-nitrophenyl)-1,3-benzothiazole;2-(4-nitrophenyl)-1,3-benzothiazole;sulfuric acid
SMILESO=S(=O)(O)O.O=[N+]([O-])O.O=[N+]([O-])c1ccc(-c2nc3ccc([N+](=O)[O-])cc3s2)cc1.O=[N+]([O-])c1ccc(-c2nc3ccccc3s2)cc1
InChIInChI=1S/C13H7N3O4S.C13H8N2O2S.HNO3.H2O4S/c17-15(18)9-3-1-8(2-4-9)13-14-11-6-5-10(16(19)20)7-12(11)21-13;16-15(17)10-7-5-9(6-8-10)13-14-11-3-1-2-4-12(11)18-13;2-1(3)4;1-5(2,3)4/h1-7H;1-8H;(H,2,3,4);(H2,1,2,3,4)
InChIKeyKRYHPDFMTOBXBS-UHFFFAOYSA-N
MW718.66 g/mol
LogP6.65
Rot. Bonds5

About nitric acid;6-nitro-2-(4-nitrophenyl)-1,3-benzothiazole;2-(4-nitrophenyl)-1,3-benzothiazole;sulfuric acid

nitric acid;6-nitro-2-(4-nitrophenyl)-1,3-benzothiazole;2-(4-nitrophenyl)-1,3-benzothiazole;sulfuric acid (PubChem CID 160544531) has the molecular formula C26H18N6O13S3 and a molecular weight of 718.66 g/mol. Its IUPAC name is nitric acid;6-nitro-2-(4-nitrophenyl)-1,3-benzothiazole;2-(4-nitrophenyl)-1,3-benzothiazole;sulfuric acid.

Molecular Properties

Compound Namenitric acid;6-nitro-2-(4-nitrophenyl)-1,3-benzothiazole;2-(4-nitrophenyl)-1,3-benzothiazole;sulfuric acid
PubChem CID160544531
Molecular FormulaC26H18N6O13S3
Molecular Weight718.66 g/mol
Exact Mass718.01
IUPAC Namenitric acid;6-nitro-2-(4-nitrophenyl)-1,3-benzothiazole;2-(4-nitrophenyl)-1,3-benzothiazole;sulfuric acid
SMILESO=S(=O)(O)O.O=[N+]([O-])O.O=[N+]([O-])c1ccc(-c2nc3ccc([N+](=O)[O-])cc3s2)cc1.O=[N+]([O-])c1ccc(-c2nc3ccccc3s2)cc1
InChIInChI=1S/C13H7N3O4S.C13H8N2O2S.HNO3.H2O4S/c17-15(18)9-3-1-8(2-4-9)13-14-11-6-5-10(16(19)20)7-12(11)21-13;16-15(17)10-7-5-9(6-8-10)13-14-11-3-1-2-4-12(11)18-13;2-1(3)4;1-5(2,3)4/h1-7H;1-8H;(H,2,3,4);(H2,1,2,3,4)
InChIKeyKRYHPDFMTOBXBS-UHFFFAOYSA-N
XLogP6.65
TPSA293.17 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds5
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500718.66
LogP ≤ 56.65
H-Bond Donors ≤ 53
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': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of nitric acid;6-nitro-2-(4-nitrophenyl)-1,3-benzothiazole;2-(4-nitrophenyl)-1,3-benzothiazole;sulfuric acid?
The IUPAC name of nitric acid;6-nitro-2-(4-nitrophenyl)-1,3-benzothiazole;2-(4-nitrophenyl)-1,3-benzothiazole;sulfuric acid (CID 160544531) is nitric acid;6-nitro-2-(4-nitrophenyl)-1,3-benzothiazole;2-(4-nitrophenyl)-1,3-benzothiazole;sulfuric acid.
What is the SMILES notation for nitric acid;6-nitro-2-(4-nitrophenyl)-1,3-benzothiazole;2-(4-nitrophenyl)-1,3-benzothiazole;sulfuric acid?
The canonical SMILES for nitric acid;6-nitro-2-(4-nitrophenyl)-1,3-benzothiazole;2-(4-nitrophenyl)-1,3-benzothiazole;sulfuric acid is O=S(=O)(O)O.O=[N+]([O-])O.O=[N+]([O-])c1ccc(-c2nc3ccc([N+](=O)[O-])cc3s2)cc1.O=[N+]([O-])c1ccc(-c2nc3ccccc3s2)cc1.
What is the InChIKey of nitric acid;6-nitro-2-(4-nitrophenyl)-1,3-benzothiazole;2-(4-nitrophenyl)-1,3-benzothiazole;sulfuric acid?
The InChIKey is KRYHPDFMTOBXBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7N3O4S.C13H8N2O2S.HNO3.H2O4S/c17-15(18)9-3-1-8(2-4-9)13-14-11-6-5-10(16(19)20)7-12(11)21-13;16-15(17)10-7-5-9(6-8-10)13-14-11-3-1-2-4-12(11)18-13;2-1(3)4;1-5(2,3)4/h1-7H;1-8H;(H,2,3,4);(H2,1,2,3,4).
What are the key properties of nitric acid;6-nitro-2-(4-nitrophenyl)-1,3-benzothiazole;2-(4-nitrophenyl)-1,3-benzothiazole;sulfuric acid?
nitric acid;6-nitro-2-(4-nitrophenyl)-1,3-benzothiazole;2-(4-nitrophenyl)-1,3-benzothiazole;sulfuric acid has a molecular weight of 718.66 g/mol, XLogP of 6.65, 5 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for nitric acid;6-nitro-2-(4-nitrophenyl)-1,3-benzothiazole;2-(4-nitrophenyl)-1,3-benzothiazole;sulfuric acid is sourced from PubChem (CID 160544531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).