nitric acid;1-[3-(2,3,4,5,6-pentachlorophenyl)sulfanyl-2-phenylsulfanylpropyl]imidazole

C18H14Cl5N3O3S2 — CID 21423712

About nitric acid;1-[3-(2,3,4,5,6-pentachlorophenyl)sulfanyl-2-phenylsulfanylpropyl]imidazole

nitric acid;1-[3-(2,3,4,5,6-pentachlorophenyl)sulfanyl-2-phenylsulfanylpropyl]imidazole (PubChem CID 21423712) has the molecular formula C18H14Cl5N3O3S2 and a molecular weight of 561.73 g/mol. Its IUPAC name is nitric acid;1-[3-(2,3,4,5,6-pentachlorophenyl)sulfanyl-2-phenylsulfanylpropyl]imidazole.

Molecular Properties

• Compound Name: nitric acid;1-[3-(2,3,4,5,6-pentachlorophenyl)sulfanyl-2-phenylsulfanylpropyl]imidazole
• PubChem CID: 21423712
• Molecular Formula: C18H14Cl5N3O3S2
• Molecular Weight: 561.73 g/mol
• Exact Mass: 558.89
• IUPAC Name: nitric acid;1-[3-(2,3,4,5,6-pentachlorophenyl)sulfanyl-2-phenylsulfanylpropyl]imidazole
• SMILES: Clc1c(Cl)c(Cl)c(SCC(Cn2ccnc2)Sc2ccccc2)c(Cl)c1Cl.O=[N+]([O-])O
• InChI: InChI=1S/C18H13Cl5N2S2.HNO3/c19-13-14(20)16(22)18(17(23)15(13)21)26-9-12(8-25-7-6-24-10-25)27-11-4-2-1-3-5-11;2-1(3)4/h1-7,10,12H,8-9H2;(H,2,3,4)
• InChIKey: NRPSYBPXKXCITJ-UHFFFAOYSA-N
• XLogP: 7.76
• TPSA: 81.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.73
LogP ≤ 5	7.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of nitric acid;1-[3-(2,3,4,5,6-pentachlorophenyl)sulfanyl-2-phenylsulfanylpropyl]imidazole?

The IUPAC name of nitric acid;1-[3-(2,3,4,5,6-pentachlorophenyl)sulfanyl-2-phenylsulfanylpropyl]imidazole (CID 21423712) is nitric acid;1-[3-(2,3,4,5,6-pentachlorophenyl)sulfanyl-2-phenylsulfanylpropyl]imidazole.

What is the SMILES notation for nitric acid;1-[3-(2,3,4,5,6-pentachlorophenyl)sulfanyl-2-phenylsulfanylpropyl]imidazole?

The canonical SMILES for nitric acid;1-[3-(2,3,4,5,6-pentachlorophenyl)sulfanyl-2-phenylsulfanylpropyl]imidazole is Clc1c(Cl)c(Cl)c(SCC(Cn2ccnc2)Sc2ccccc2)c(Cl)c1Cl.O=[N+]([O-])O.

What is the InChIKey of nitric acid;1-[3-(2,3,4,5,6-pentachlorophenyl)sulfanyl-2-phenylsulfanylpropyl]imidazole?

The InChIKey is NRPSYBPXKXCITJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13Cl5N2S2.HNO3/c19-13-14(20)16(22)18(17(23)15(13)21)26-9-12(8-25-7-6-24-10-25)27-11-4-2-1-3-5-11;2-1(3)4/h1-7,10,12H,8-9H2;(H,2,3,4).

What are the key properties of nitric acid;1-[3-(2,3,4,5,6-pentachlorophenyl)sulfanyl-2-phenylsulfanylpropyl]imidazole?

nitric acid;1-[3-(2,3,4,5,6-pentachlorophenyl)sulfanyl-2-phenylsulfanylpropyl]imidazole has a molecular weight of 561.73 g/mol, XLogP of 7.76, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for nitric acid;1-[3-(2,3,4,5,6-pentachlorophenyl)sulfanyl-2-phenylsulfanylpropyl]imidazole is sourced from PubChem (CID 21423712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).