5-chloro-2,3,4-trinitrobenzenesulfonic acid

C6H2ClN3O9S — CID 87282306

IUPAC5-chloro-2,3,4-trinitrobenzenesulfonic acid
SMILESO=[N+]([O-])c1c(Cl)cc(S(=O)(=O)O)c([N+](=O)[O-])c1[N+](=O)[O-]
InChIInChI=1S/C6H2ClN3O9S/c7-2-1-3(20(17,18)19)5(9(13)14)6(10(15)16)4(2)8(11)12/h1H,(H,17,18,19)
InChIKeyTUPHJFGPRMICTL-UHFFFAOYSA-N
MW327.61 g/mol
LogP1.31
Rot. Bonds4

About 5-chloro-2,3,4-trinitrobenzenesulfonic acid

5-chloro-2,3,4-trinitrobenzenesulfonic acid (PubChem CID 87282306) has the molecular formula C6H2ClN3O9S and a molecular weight of 327.61 g/mol. Its IUPAC name is 5-chloro-2,3,4-trinitrobenzenesulfonic acid.

Molecular Properties

Compound Name5-chloro-2,3,4-trinitrobenzenesulfonic acid
PubChem CID87282306
Molecular FormulaC6H2ClN3O9S
Molecular Weight327.61 g/mol
Exact Mass326.92
IUPAC Name5-chloro-2,3,4-trinitrobenzenesulfonic acid
SMILESO=[N+]([O-])c1c(Cl)cc(S(=O)(=O)O)c([N+](=O)[O-])c1[N+](=O)[O-]
InChIInChI=1S/C6H2ClN3O9S/c7-2-1-3(20(17,18)19)5(9(13)14)6(10(15)16)4(2)8(11)12/h1H,(H,17,18,19)
InChIKeyTUPHJFGPRMICTL-UHFFFAOYSA-N
XLogP1.31
TPSA183.79 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.61
LogP ≤ 51.31
H-Bond Donors ≤ 51
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'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

1,5-dichloro-2,3,4-trinitrobenzene
CID 172863590
CID 173354294
CID 173354294
sodium;2-chloro-4-nitrobenzenesulfonic acid;hydride
CID 173278342
4-amino-2,3-dinitrobenzenesulfonic acid
CID 54502813
5-chloro-2-nitro-4-prop-2-enylbenzenesulfonic acid
CID 88709732
strontium;hydride;2,4,5-trichlorobenzenesulfonic acid
CID 173480175
potassium 4-chloro-3-nitrobenzenesulfonic acid
CID 54600427
3-methyl-2-nitro-5-phenylbenzenesulfonic acid
CID 174359315
3-amino-2-nitrobenzenesulfonic acid
CID 22146051
5-chloro-4-hexyl-2-nitrobenzenesulfonic acid
CID 21388737
3,5-dichloro-4-nitrobenzamide
CID 121228420
4-chloro-2,6-dinitrobenzenesulfonic acid
CID 3510155

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2,3,4-trinitrobenzenesulfonic acid?
The IUPAC name of 5-chloro-2,3,4-trinitrobenzenesulfonic acid (CID 87282306) is 5-chloro-2,3,4-trinitrobenzenesulfonic acid.
What is the SMILES notation for 5-chloro-2,3,4-trinitrobenzenesulfonic acid?
The canonical SMILES for 5-chloro-2,3,4-trinitrobenzenesulfonic acid is O=[N+]([O-])c1c(Cl)cc(S(=O)(=O)O)c([N+](=O)[O-])c1[N+](=O)[O-].
What is the InChIKey of 5-chloro-2,3,4-trinitrobenzenesulfonic acid?
The InChIKey is TUPHJFGPRMICTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H2ClN3O9S/c7-2-1-3(20(17,18)19)5(9(13)14)6(10(15)16)4(2)8(11)12/h1H,(H,17,18,19).
What are the key properties of 5-chloro-2,3,4-trinitrobenzenesulfonic acid?
5-chloro-2,3,4-trinitrobenzenesulfonic acid has a molecular weight of 327.61 g/mol, XLogP of 1.31, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2,3,4-trinitrobenzenesulfonic acid is sourced from PubChem (CID 87282306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).