2,4,6-trinitrophenol;3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene

C14H7N3O7S3 — CID 45044894

IUPAC2,4,6-trinitrophenol;3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene
SMILESO=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1.c1cc2sc3ccsc3c2s1
InChIInChI=1S/C8H4S3.C6H3N3O7/c1-3-9-7-5(1)11-6-2-4-10-8(6)7;10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16/h1-4H;1-2,10H
InChIKeyULSCFFIIWMOZSX-UHFFFAOYSA-N
MW425.43 g/mol
LogP5.29
Rot. Bonds3

About 2,4,6-trinitrophenol;3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene

2,4,6-trinitrophenol;3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene (PubChem CID 45044894) has the molecular formula C14H7N3O7S3 and a molecular weight of 425.43 g/mol. Its IUPAC name is 2,4,6-trinitrophenol;3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene.

Molecular Properties

Compound Name2,4,6-trinitrophenol;3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene
PubChem CID45044894
Molecular FormulaC14H7N3O7S3
Molecular Weight425.43 g/mol
Exact Mass424.94
IUPAC Name2,4,6-trinitrophenol;3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene
SMILESO=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1.c1cc2sc3ccsc3c2s1
InChIInChI=1S/C8H4S3.C6H3N3O7/c1-3-9-7-5(1)11-6-2-4-10-8(6)7;10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16/h1-4H;1-2,10H
InChIKeyULSCFFIIWMOZSX-UHFFFAOYSA-N
XLogP5.29
TPSA149.65 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.43
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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 2,4,6-trinitrophenol;3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene?
The IUPAC name of 2,4,6-trinitrophenol;3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene (CID 45044894) is 2,4,6-trinitrophenol;3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene.
What is the SMILES notation for 2,4,6-trinitrophenol;3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene?
The canonical SMILES for 2,4,6-trinitrophenol;3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene is O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1.c1cc2sc3ccsc3c2s1.
What is the InChIKey of 2,4,6-trinitrophenol;3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene?
The InChIKey is ULSCFFIIWMOZSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4S3.C6H3N3O7/c1-3-9-7-5(1)11-6-2-4-10-8(6)7;10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16/h1-4H;1-2,10H.
What are the key properties of 2,4,6-trinitrophenol;3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene?
2,4,6-trinitrophenol;3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene has a molecular weight of 425.43 g/mol, XLogP of 5.29, 3 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,6-trinitrophenol;3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene is sourced from PubChem (CID 45044894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).