2-carbonochloridoyl-5-chlorobenzenesulfonic acid

C7H4Cl2O4S — CID 141290321

IUPAC2-carbonochloridoyl-5-chlorobenzenesulfonic acid
SMILESO=C(Cl)c1ccc(Cl)cc1S(=O)(=O)O
InChIInChI=1S/C7H4Cl2O4S/c8-4-1-2-5(7(9)10)6(3-4)14(11,12)13/h1-3H,(H,11,12,13)
InChIKeyVJXPBWUCLBMVBT-UHFFFAOYSA-N
MW255.08 g/mol
LogP1.97
Rot. Bonds2

About 2-carbonochloridoyl-5-chlorobenzenesulfonic acid

2-carbonochloridoyl-5-chlorobenzenesulfonic acid (PubChem CID 141290321) has the molecular formula C7H4Cl2O4S and a molecular weight of 255.08 g/mol. Its IUPAC name is 2-carbonochloridoyl-5-chlorobenzenesulfonic acid.

Molecular Properties

Compound Name2-carbonochloridoyl-5-chlorobenzenesulfonic acid
PubChem CID141290321
Molecular FormulaC7H4Cl2O4S
Molecular Weight255.08 g/mol
Exact Mass253.92
IUPAC Name2-carbonochloridoyl-5-chlorobenzenesulfonic acid
SMILESO=C(Cl)c1ccc(Cl)cc1S(=O)(=O)O
InChIInChI=1S/C7H4Cl2O4S/c8-4-1-2-5(7(9)10)6(3-4)14(11,12)13/h1-3H,(H,11,12,13)
InChIKeyVJXPBWUCLBMVBT-UHFFFAOYSA-N
XLogP1.97
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.08
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

5-chloro-2-(4-chloro-2-sulfobenzoyl)oxycarbonylbenzenesulfonic acid
CID 154176687
barium(2+);2,5-dichlorobenzenesulfonic acid;hydride
CID 173437131
CID 87064436
CID 87064436
CID 172733861
CID 172733861
4-chloro-2-chlorosulfonylbenzenesulfonic acid
CID 174481870
5-chloro-2-methylbenzenesulfonic acid;hydrochloride
CID 88793134
5-chloro-2-fluorobenzoyl chloride
CID 2773604
sodium;2,4-dichlorobenzenesulfonic acid;hydride
CID 173175851
2-[(2-carbonochloridoyl-5-chlorophenyl)disulfanyl]-4-chlorobenzoyl chloride
CID 14812487
5-chloro-2-(2-hydroxyethyl)benzenesulfonic acid
CID 87294261
5-chloro-2-pyrrolidin-1-ylbenzenesulfonic acid
CID 168515842
2-benzoyl-5-chlorobenzenesulfonyl chloride
CID 154105826

Frequently Asked Questions

What is the IUPAC name of 2-carbonochloridoyl-5-chlorobenzenesulfonic acid?
The IUPAC name of 2-carbonochloridoyl-5-chlorobenzenesulfonic acid (CID 141290321) is 2-carbonochloridoyl-5-chlorobenzenesulfonic acid.
What is the SMILES notation for 2-carbonochloridoyl-5-chlorobenzenesulfonic acid?
The canonical SMILES for 2-carbonochloridoyl-5-chlorobenzenesulfonic acid is O=C(Cl)c1ccc(Cl)cc1S(=O)(=O)O.
What is the InChIKey of 2-carbonochloridoyl-5-chlorobenzenesulfonic acid?
The InChIKey is VJXPBWUCLBMVBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4Cl2O4S/c8-4-1-2-5(7(9)10)6(3-4)14(11,12)13/h1-3H,(H,11,12,13).
What are the key properties of 2-carbonochloridoyl-5-chlorobenzenesulfonic acid?
2-carbonochloridoyl-5-chlorobenzenesulfonic acid has a molecular weight of 255.08 g/mol, XLogP of 1.97, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-carbonochloridoyl-5-chlorobenzenesulfonic acid is sourced from PubChem (CID 141290321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).