4-chloro-2-chlorosulfonylbenzenesulfonic acid

C6H4Cl2O5S2 — CID 174481870

IUPAC4-chloro-2-chlorosulfonylbenzenesulfonic acid
SMILESO=S(=O)(O)c1ccc(Cl)cc1S(=O)(=O)Cl
InChIInChI=1S/C6H4Cl2O5S2/c7-4-1-2-5(15(11,12)13)6(3-4)14(8,9)10/h1-3H,(H,11,12,13)
InChIKeyKJTXWJTYCSBVEA-UHFFFAOYSA-N
MW291.13 g/mol
LogP1.51
Rot. Bonds2

About 4-chloro-2-chlorosulfonylbenzenesulfonic acid

4-chloro-2-chlorosulfonylbenzenesulfonic acid (PubChem CID 174481870) has the molecular formula C6H4Cl2O5S2 and a molecular weight of 291.13 g/mol. Its IUPAC name is 4-chloro-2-chlorosulfonylbenzenesulfonic acid.

Molecular Properties

Compound Name4-chloro-2-chlorosulfonylbenzenesulfonic acid
PubChem CID174481870
Molecular FormulaC6H4Cl2O5S2
Molecular Weight291.13 g/mol
Exact Mass289.89
IUPAC Name4-chloro-2-chlorosulfonylbenzenesulfonic acid
SMILESO=S(=O)(O)c1ccc(Cl)cc1S(=O)(=O)Cl
InChIInChI=1S/C6H4Cl2O5S2/c7-4-1-2-5(15(11,12)13)6(3-4)14(8,9)10/h1-3H,(H,11,12,13)
InChIKeyKJTXWJTYCSBVEA-UHFFFAOYSA-N
XLogP1.51
TPSA88.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.13
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

barium(2+);2,5-dichlorobenzenesulfonic acid;hydride
CID 173437131
CID 87064436
CID 87064436
CID 172733861
CID 172733861
sodium;2,4-dichlorobenzenesulfonic acid;hydride
CID 173175851
5-chloro-2-methylbenzenesulfonic acid;hydrochloride
CID 88793134
2-carbonochloridoyl-5-chlorobenzenesulfonic acid
CID 141290321
5-chloro-2-(4-chloro-2-sulfobenzoyl)oxycarbonylbenzenesulfonic acid
CID 154176687
5-chloro-2-(2-hydroxyethyl)benzenesulfonic acid
CID 87294261
4-chloro-2-formylbenzenesulfonyl chloride
CID 174946793
1,4-dichlorobenzene;sulfurochloridic acid
CID 19857624
4-chloro-2-methoxybenzenesulfonyl chloride
CID 15725376
5-chloro-2-pyrrolidin-1-ylbenzenesulfonic acid
CID 168515842

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-chlorosulfonylbenzenesulfonic acid?
The IUPAC name of 4-chloro-2-chlorosulfonylbenzenesulfonic acid (CID 174481870) is 4-chloro-2-chlorosulfonylbenzenesulfonic acid.
What is the SMILES notation for 4-chloro-2-chlorosulfonylbenzenesulfonic acid?
The canonical SMILES for 4-chloro-2-chlorosulfonylbenzenesulfonic acid is O=S(=O)(O)c1ccc(Cl)cc1S(=O)(=O)Cl.
What is the InChIKey of 4-chloro-2-chlorosulfonylbenzenesulfonic acid?
The InChIKey is KJTXWJTYCSBVEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4Cl2O5S2/c7-4-1-2-5(15(11,12)13)6(3-4)14(8,9)10/h1-3H,(H,11,12,13).
What are the key properties of 4-chloro-2-chlorosulfonylbenzenesulfonic acid?
4-chloro-2-chlorosulfonylbenzenesulfonic acid has a molecular weight of 291.13 g/mol, XLogP of 1.51, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-chlorosulfonylbenzenesulfonic acid is sourced from PubChem (CID 174481870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).