benzene-1,2-dicarbonyl chloride;thiohypochlorous acid

C8H5Cl3O2S — CID 172771249

IUPACbenzene-1,2-dicarbonyl chloride;thiohypochlorous acid
SMILESO=C(Cl)c1ccccc1C(=O)Cl.SCl
InChIInChI=1S/C8H4Cl2O2.ClHS/c9-7(11)5-3-1-2-4-6(5)8(10)12;1-2/h1-4H;2H
InChIKeyMZDJLQWVCDOIOY-UHFFFAOYSA-N
MW271.55 g/mol
LogP3.51
Rot. Bonds2

About benzene-1,2-dicarbonyl chloride;thiohypochlorous acid

benzene-1,2-dicarbonyl chloride;thiohypochlorous acid (PubChem CID 172771249) has the molecular formula C8H5Cl3O2S and a molecular weight of 271.55 g/mol. Its IUPAC name is benzene-1,2-dicarbonyl chloride;thiohypochlorous acid.

Molecular Properties

Compound Namebenzene-1,2-dicarbonyl chloride;thiohypochlorous acid
PubChem CID172771249
Molecular FormulaC8H5Cl3O2S
Molecular Weight271.55 g/mol
Exact Mass269.91
IUPAC Namebenzene-1,2-dicarbonyl chloride;thiohypochlorous acid
SMILESO=C(Cl)c1ccccc1C(=O)Cl.SCl
InChIInChI=1S/C8H4Cl2O2.ClHS/c9-7(11)5-3-1-2-4-6(5)8(10)12;1-2/h1-4H;2H
InChIKeyMZDJLQWVCDOIOY-UHFFFAOYSA-N
XLogP3.51
TPSA34.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.55
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze benzene-1,2-dicarbonyl chloride;thiohypochlorous acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-sulfanylbenzoyl chloride;hydrochloride
CID 162321706
CID 88581432
CID 88581432
2-fluorobenzoyl chloride
CID 9808
2-methylbenzoyl chloride;dihydrochloride
CID 141083599
2-fluorobenzoyl chloride;hydrochloride
CID 172728813
2-chlorobenzoyl chloride;phosphoric acid
CID 174968517
benzene-1,2-dicarbonyl chloride;2,2-diethylpropanedioyl dichloride;oxalyl dichloride
CID 160847623
dichloromethane;2-iodobenzoyl chloride
CID 174929981
2-(aminomethyl)benzoyl chloride
CID 82503183
2-hydroxy-3-sulfanylbenzoyl chloride
CID 141300950
2-(iodomethyl)benzoyl chloride
CID 89345303
2-cyclopropylbenzoyl chloride
CID 118024624

Frequently Asked Questions

What is the IUPAC name of benzene-1,2-dicarbonyl chloride;thiohypochlorous acid?
The IUPAC name of benzene-1,2-dicarbonyl chloride;thiohypochlorous acid (CID 172771249) is benzene-1,2-dicarbonyl chloride;thiohypochlorous acid.
What is the SMILES notation for benzene-1,2-dicarbonyl chloride;thiohypochlorous acid?
The canonical SMILES for benzene-1,2-dicarbonyl chloride;thiohypochlorous acid is O=C(Cl)c1ccccc1C(=O)Cl.SCl.
What is the InChIKey of benzene-1,2-dicarbonyl chloride;thiohypochlorous acid?
The InChIKey is MZDJLQWVCDOIOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4Cl2O2.ClHS/c9-7(11)5-3-1-2-4-6(5)8(10)12;1-2/h1-4H;2H.
What are the key properties of benzene-1,2-dicarbonyl chloride;thiohypochlorous acid?
benzene-1,2-dicarbonyl chloride;thiohypochlorous acid has a molecular weight of 271.55 g/mol, XLogP of 3.51, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzene-1,2-dicarbonyl chloride;thiohypochlorous acid is sourced from PubChem (CID 172771249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).