CID 173354294

C6H3BClN3O9S — CID 173354294

IUPAC—
SMILESO=[N+]([O-])c1ccc(S(=O)(=O)O)c([N+](=O)[O-])c1[N+](=O)[O-].[B]Cl
InChIInChI=1S/C6H3N3O9S.BCl/c10-7(11)3-1-2-4(19(16,17)18)6(9(14)15)5(3)8(12)13;1-2/h1-2H,(H,16,17,18);
InChIKeyVKAOHZUBNDHILL-UHFFFAOYSA-N
MW339.43 g/mol
LogP0.97
Rot. Bonds4

About CID 173354294

CID 173354294 (PubChem CID 173354294) has the molecular formula C6H3BClN3O9S and a molecular weight of 339.43 g/mol.

Molecular Properties

Compound NameCID 173354294
PubChem CID173354294
Molecular FormulaC6H3BClN3O9S
Molecular Weight339.43 g/mol
Exact Mass338.94
IUPAC Name—
SMILESO=[N+]([O-])c1ccc(S(=O)(=O)O)c([N+](=O)[O-])c1[N+](=O)[O-].[B]Cl
InChIInChI=1S/C6H3N3O9S.BCl/c10-7(11)3-1-2-4(19(16,17)18)6(9(14)15)5(3)8(12)13;1-2/h1-2H,(H,16,17,18);
InChIKeyVKAOHZUBNDHILL-UHFFFAOYSA-N
XLogP0.97
TPSA183.79 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.43
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'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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Related Compounds

3-fluoro-2,4-dinitrobenzenesulfonic acid
CID 21151034
4-amino-2,3-dinitrobenzenesulfonic acid
CID 54502813
3-amino-2-hydroxy-4-nitrobenzenesulfonic acid
CID 54315805
5-chloro-2,3,4-trinitrobenzenesulfonic acid
CID 87282306
2,5-dinitrobenzenesulfonic acid;sulfurochloridic acid
CID 89253341
3-amino-2-nitrobenzenesulfonic acid
CID 22146051
3-amino-2-methoxy-4-nitrobenzenesulfonic acid
CID 170850512
2-[(2,3-dinitrophenyl)methyl]-4-methylbenzenesulfonic acid
CID 87145800
3,4-dinitrobenzenesulfonic acid
CID 21271067
2,3-dinitrobenzenesulfonic acid;N-methyloctadecan-1-amine
CID 173317273
2-nitronaphthalene-1,5-disulfonic acid
CID 20525555
hydrazine;1,2,3-trinitrobenzene
CID 174855794

Frequently Asked Questions

What is the IUPAC name of CID 173354294?
The IUPAC name of CID 173354294 (CID 173354294) is not available.
What is the SMILES notation for CID 173354294?
The canonical SMILES for CID 173354294 is O=[N+]([O-])c1ccc(S(=O)(=O)O)c([N+](=O)[O-])c1[N+](=O)[O-].[B]Cl.
What is the InChIKey of CID 173354294?
The InChIKey is VKAOHZUBNDHILL-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H3N3O9S.BCl/c10-7(11)3-1-2-4(19(16,17)18)6(9(14)15)5(3)8(12)13;1-2/h1-2H,(H,16,17,18);.
What are the key properties of CID 173354294?
CID 173354294 has a molecular weight of 339.43 g/mol, XLogP of 0.97, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 173354294 is sourced from PubChem (CID 173354294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).