1-[2-(4-nitrophenyl)sulfanylphenyl]sulfonylbenzotriazole

C18H12N4O4S2 — CID 70867962

IUPAC1-[2-(4-nitrophenyl)sulfanylphenyl]sulfonylbenzotriazole
SMILESO=[N+]([O-])c1ccc(Sc2ccccc2S(=O)(=O)n2nnc3ccccc32)cc1
InChIInChI=1S/C18H12N4O4S2/c23-22(24)13-9-11-14(12-10-13)27-17-7-3-4-8-18(17)28(25,26)21-16-6-2-1-5-15(16)19-20-21/h1-12H
InChIKeyKPGFGQVCSKLMHC-UHFFFAOYSA-N
MW412.45 g/mol
LogP3.73
Rot. Bonds5

About 1-[2-(4-nitrophenyl)sulfanylphenyl]sulfonylbenzotriazole

1-[2-(4-nitrophenyl)sulfanylphenyl]sulfonylbenzotriazole (PubChem CID 70867962) has the molecular formula C18H12N4O4S2 and a molecular weight of 412.45 g/mol. Its IUPAC name is 1-[2-(4-nitrophenyl)sulfanylphenyl]sulfonylbenzotriazole.

Molecular Properties

Compound Name1-[2-(4-nitrophenyl)sulfanylphenyl]sulfonylbenzotriazole
PubChem CID70867962
Molecular FormulaC18H12N4O4S2
Molecular Weight412.45 g/mol
Exact Mass412.03
IUPAC Name1-[2-(4-nitrophenyl)sulfanylphenyl]sulfonylbenzotriazole
SMILESO=[N+]([O-])c1ccc(Sc2ccccc2S(=O)(=O)n2nnc3ccccc32)cc1
InChIInChI=1S/C18H12N4O4S2/c23-22(24)13-9-11-14(12-10-13)27-17-7-3-4-8-18(17)28(25,26)21-16-6-2-1-5-15(16)19-20-21/h1-12H
InChIKeyKPGFGQVCSKLMHC-UHFFFAOYSA-N
XLogP3.73
TPSA107.99 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.45
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-nitrophenyl)sulfanylphenyl]sulfonylbenzotriazole?
The IUPAC name of 1-[2-(4-nitrophenyl)sulfanylphenyl]sulfonylbenzotriazole (CID 70867962) is 1-[2-(4-nitrophenyl)sulfanylphenyl]sulfonylbenzotriazole.
What is the SMILES notation for 1-[2-(4-nitrophenyl)sulfanylphenyl]sulfonylbenzotriazole?
The canonical SMILES for 1-[2-(4-nitrophenyl)sulfanylphenyl]sulfonylbenzotriazole is O=[N+]([O-])c1ccc(Sc2ccccc2S(=O)(=O)n2nnc3ccccc32)cc1.
What is the InChIKey of 1-[2-(4-nitrophenyl)sulfanylphenyl]sulfonylbenzotriazole?
The InChIKey is KPGFGQVCSKLMHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12N4O4S2/c23-22(24)13-9-11-14(12-10-13)27-17-7-3-4-8-18(17)28(25,26)21-16-6-2-1-5-15(16)19-20-21/h1-12H.
What are the key properties of 1-[2-(4-nitrophenyl)sulfanylphenyl]sulfonylbenzotriazole?
1-[2-(4-nitrophenyl)sulfanylphenyl]sulfonylbenzotriazole has a molecular weight of 412.45 g/mol, XLogP of 3.73, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-nitrophenyl)sulfanylphenyl]sulfonylbenzotriazole is sourced from PubChem (CID 70867962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).