2,4-dichloro-5-sulfobenzoic acid

C7H4Cl2O5S — CID 15232892

IUPAC2,4-dichloro-5-sulfobenzoic acid
SMILESO=C(O)c1cc(S(=O)(=O)O)c(Cl)cc1Cl
InChIInChI=1S/C7H4Cl2O5S/c8-4-2-5(9)6(15(12,13)14)1-3(4)7(10)11/h1-2H,(H,10,11)(H,12,13,14)
InChIKeyZNAQCEMTUXNPPR-UHFFFAOYSA-N
MW271.08 g/mol
LogP1.94
Rot. Bonds2

About 2,4-dichloro-5-sulfobenzoic acid

2,4-dichloro-5-sulfobenzoic acid (PubChem CID 15232892) has the molecular formula C7H4Cl2O5S and a molecular weight of 271.08 g/mol. Its IUPAC name is 2,4-dichloro-5-sulfobenzoic acid.

Molecular Properties

Compound Name2,4-dichloro-5-sulfobenzoic acid
PubChem CID15232892
Molecular FormulaC7H4Cl2O5S
Molecular Weight271.08 g/mol
Exact Mass269.92
IUPAC Name2,4-dichloro-5-sulfobenzoic acid
SMILESO=C(O)c1cc(S(=O)(=O)O)c(Cl)cc1Cl
InChIInChI=1S/C7H4Cl2O5S/c8-4-2-5(9)6(15(12,13)14)1-3(4)7(10)11/h1-2H,(H,10,11)(H,12,13,14)
InChIKeyZNAQCEMTUXNPPR-UHFFFAOYSA-N
XLogP1.94
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.08
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-5-sulfobenzoic acid?
The IUPAC name of 2,4-dichloro-5-sulfobenzoic acid (CID 15232892) is 2,4-dichloro-5-sulfobenzoic acid.
What is the SMILES notation for 2,4-dichloro-5-sulfobenzoic acid?
The canonical SMILES for 2,4-dichloro-5-sulfobenzoic acid is O=C(O)c1cc(S(=O)(=O)O)c(Cl)cc1Cl.
What is the InChIKey of 2,4-dichloro-5-sulfobenzoic acid?
The InChIKey is ZNAQCEMTUXNPPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4Cl2O5S/c8-4-2-5(9)6(15(12,13)14)1-3(4)7(10)11/h1-2H,(H,10,11)(H,12,13,14).
What are the key properties of 2,4-dichloro-5-sulfobenzoic acid?
2,4-dichloro-5-sulfobenzoic acid has a molecular weight of 271.08 g/mol, XLogP of 1.94, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-5-sulfobenzoic acid is sourced from PubChem (CID 15232892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).