1,3,7-trinitrodibenzothiophene 5-oxide

C12H5N3O7S — CID 139879502

IUPAC1,3,7-trinitrodibenzothiophene 5-oxide
SMILESO=[N+]([O-])c1ccc2c(c1)S(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1-2
InChIInChI=1S/C12H5N3O7S/c16-13(17)6-1-2-8-10(4-6)23(22)11-5-7(14(18)19)3-9(12(8)11)15(20)21/h1-5H
InChIKeyQDAUPJONURGRIY-UHFFFAOYSA-N
MW335.25 g/mol
LogP2.56
Rot. Bonds3

About 1,3,7-trinitrodibenzothiophene 5-oxide

1,3,7-trinitrodibenzothiophene 5-oxide (PubChem CID 139879502) has the molecular formula C12H5N3O7S and a molecular weight of 335.25 g/mol. Its IUPAC name is 1,3,7-trinitrodibenzothiophene 5-oxide.

Molecular Properties

Compound Name1,3,7-trinitrodibenzothiophene 5-oxide
PubChem CID139879502
Molecular FormulaC12H5N3O7S
Molecular Weight335.25 g/mol
Exact Mass334.98
IUPAC Name1,3,7-trinitrodibenzothiophene 5-oxide
SMILESO=[N+]([O-])c1ccc2c(c1)S(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1-2
InChIInChI=1S/C12H5N3O7S/c16-13(17)6-1-2-8-10(4-6)23(22)11-5-7(14(18)19)3-9(12(8)11)15(20)21/h1-5H
InChIKeyQDAUPJONURGRIY-UHFFFAOYSA-N
XLogP2.56
TPSA146.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.25
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1,3,7-trinitrodibenzothiophene 5-oxide?
The IUPAC name of 1,3,7-trinitrodibenzothiophene 5-oxide (CID 139879502) is 1,3,7-trinitrodibenzothiophene 5-oxide.
What is the SMILES notation for 1,3,7-trinitrodibenzothiophene 5-oxide?
The canonical SMILES for 1,3,7-trinitrodibenzothiophene 5-oxide is O=[N+]([O-])c1ccc2c(c1)S(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1-2.
What is the InChIKey of 1,3,7-trinitrodibenzothiophene 5-oxide?
The InChIKey is QDAUPJONURGRIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H5N3O7S/c16-13(17)6-1-2-8-10(4-6)23(22)11-5-7(14(18)19)3-9(12(8)11)15(20)21/h1-5H.
What are the key properties of 1,3,7-trinitrodibenzothiophene 5-oxide?
1,3,7-trinitrodibenzothiophene 5-oxide has a molecular weight of 335.25 g/mol, XLogP of 2.56, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,7-trinitrodibenzothiophene 5-oxide is sourced from PubChem (CID 139879502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).