5-chloro-2-(4-chloro-2-sulfobenzoyl)oxycarbonylbenzenesulfonic acid

C14H8Cl2O9S2 — CID 154176687

IUPAC5-chloro-2-(4-chloro-2-sulfobenzoyl)oxycarbonylbenzenesulfonic acid
SMILESO=C(OC(=O)c1ccc(Cl)cc1S(=O)(=O)O)c1ccc(Cl)cc1S(=O)(=O)O
InChIInChI=1S/C14H8Cl2O9S2/c15-7-1-3-9(11(5-7)26(19,20)21)13(17)25-14(18)10-4-2-8(16)6-12(10)27(22,23)24/h1-6H,(H,19,20,21)(H,22,23,24)
InChIKeyLXCAXUFXGZXECA-UHFFFAOYSA-N
MW455.25 g/mol
LogP2.48
Rot. Bonds4

About 5-chloro-2-(4-chloro-2-sulfobenzoyl)oxycarbonylbenzenesulfonic acid

5-chloro-2-(4-chloro-2-sulfobenzoyl)oxycarbonylbenzenesulfonic acid (PubChem CID 154176687) has the molecular formula C14H8Cl2O9S2 and a molecular weight of 455.25 g/mol. Its IUPAC name is 5-chloro-2-(4-chloro-2-sulfobenzoyl)oxycarbonylbenzenesulfonic acid.

Molecular Properties

Compound Name5-chloro-2-(4-chloro-2-sulfobenzoyl)oxycarbonylbenzenesulfonic acid
PubChem CID154176687
Molecular FormulaC14H8Cl2O9S2
Molecular Weight455.25 g/mol
Exact Mass453.90
IUPAC Name5-chloro-2-(4-chloro-2-sulfobenzoyl)oxycarbonylbenzenesulfonic acid
SMILESO=C(OC(=O)c1ccc(Cl)cc1S(=O)(=O)O)c1ccc(Cl)cc1S(=O)(=O)O
InChIInChI=1S/C14H8Cl2O9S2/c15-7-1-3-9(11(5-7)26(19,20)21)13(17)25-14(18)10-4-2-8(16)6-12(10)27(22,23)24/h1-6H,(H,19,20,21)(H,22,23,24)
InChIKeyLXCAXUFXGZXECA-UHFFFAOYSA-N
XLogP2.48
TPSA152.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.25
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-carbonochloridoyl-5-chlorobenzenesulfonic acid
CID 141290321
barium(2+);2,5-dichlorobenzenesulfonic acid;hydride
CID 173437131
CID 87064436
CID 87064436
CID 172733861
CID 172733861
2-benzoyloxycarbonyl-5-fluorobenzenesulfonic acid
CID 87128427
4-chloro-2-chlorosulfonylbenzenesulfonic acid
CID 174481870
5-chloro-2-methylbenzenesulfonic acid;hydrochloride
CID 88793134
2-benzoyloxycarbonyl-5-(trifluoromethyl)benzenesulfonic acid
CID 87128706
2-methoxycarbonyl-5-methylbenzenesulfonic acid
CID 18961558
sodium;2,4-dichlorobenzenesulfonic acid;hydride
CID 173175851
2-acetyloxycarbonylbenzenesulfonic acid
CID 174574667
5-chloro-2-(2-hydroxyethyl)benzenesulfonic acid
CID 87294261

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-(4-chloro-2-sulfobenzoyl)oxycarbonylbenzenesulfonic acid?
The IUPAC name of 5-chloro-2-(4-chloro-2-sulfobenzoyl)oxycarbonylbenzenesulfonic acid (CID 154176687) is 5-chloro-2-(4-chloro-2-sulfobenzoyl)oxycarbonylbenzenesulfonic acid.
What is the SMILES notation for 5-chloro-2-(4-chloro-2-sulfobenzoyl)oxycarbonylbenzenesulfonic acid?
The canonical SMILES for 5-chloro-2-(4-chloro-2-sulfobenzoyl)oxycarbonylbenzenesulfonic acid is O=C(OC(=O)c1ccc(Cl)cc1S(=O)(=O)O)c1ccc(Cl)cc1S(=O)(=O)O.
What is the InChIKey of 5-chloro-2-(4-chloro-2-sulfobenzoyl)oxycarbonylbenzenesulfonic acid?
The InChIKey is LXCAXUFXGZXECA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8Cl2O9S2/c15-7-1-3-9(11(5-7)26(19,20)21)13(17)25-14(18)10-4-2-8(16)6-12(10)27(22,23)24/h1-6H,(H,19,20,21)(H,22,23,24).
What are the key properties of 5-chloro-2-(4-chloro-2-sulfobenzoyl)oxycarbonylbenzenesulfonic acid?
5-chloro-2-(4-chloro-2-sulfobenzoyl)oxycarbonylbenzenesulfonic acid has a molecular weight of 455.25 g/mol, XLogP of 2.48, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-(4-chloro-2-sulfobenzoyl)oxycarbonylbenzenesulfonic acid is sourced from PubChem (CID 154176687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).