2-(2,4-dichlorophenyl)-6-methylbenzenesulfonic acid

C13H10Cl2O3S — CID 88632159

IUPAC2-(2,4-dichlorophenyl)-6-methylbenzenesulfonic acid
SMILESCc1cccc(-c2ccc(Cl)cc2Cl)c1S(=O)(=O)O
InChIInChI=1S/C13H10Cl2O3S/c1-8-3-2-4-11(13(8)19(16,17)18)10-6-5-9(14)7-12(10)15/h2-7H,1H3,(H,16,17,18)
InChIKeyCPECQSBOEJRPET-UHFFFAOYSA-N
MW317.19 g/mol
LogP4.22
Rot. Bonds2

About 2-(2,4-dichlorophenyl)-6-methylbenzenesulfonic acid

2-(2,4-dichlorophenyl)-6-methylbenzenesulfonic acid (PubChem CID 88632159) has the molecular formula C13H10Cl2O3S and a molecular weight of 317.19 g/mol. Its IUPAC name is 2-(2,4-dichlorophenyl)-6-methylbenzenesulfonic acid.

Molecular Properties

Compound Name2-(2,4-dichlorophenyl)-6-methylbenzenesulfonic acid
PubChem CID88632159
Molecular FormulaC13H10Cl2O3S
Molecular Weight317.19 g/mol
Exact Mass315.97
IUPAC Name2-(2,4-dichlorophenyl)-6-methylbenzenesulfonic acid
SMILESCc1cccc(-c2ccc(Cl)cc2Cl)c1S(=O)(=O)O
InChIInChI=1S/C13H10Cl2O3S/c1-8-3-2-4-11(13(8)19(16,17)18)10-6-5-9(14)7-12(10)15/h2-7H,1H3,(H,16,17,18)
InChIKeyCPECQSBOEJRPET-UHFFFAOYSA-N
XLogP4.22
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.19
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-(2,4-dichlorophenyl)-6-methylbenzenesulfonic acid?
The IUPAC name of 2-(2,4-dichlorophenyl)-6-methylbenzenesulfonic acid (CID 88632159) is 2-(2,4-dichlorophenyl)-6-methylbenzenesulfonic acid.
What is the SMILES notation for 2-(2,4-dichlorophenyl)-6-methylbenzenesulfonic acid?
The canonical SMILES for 2-(2,4-dichlorophenyl)-6-methylbenzenesulfonic acid is Cc1cccc(-c2ccc(Cl)cc2Cl)c1S(=O)(=O)O.
What is the InChIKey of 2-(2,4-dichlorophenyl)-6-methylbenzenesulfonic acid?
The InChIKey is CPECQSBOEJRPET-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10Cl2O3S/c1-8-3-2-4-11(13(8)19(16,17)18)10-6-5-9(14)7-12(10)15/h2-7H,1H3,(H,16,17,18).
What are the key properties of 2-(2,4-dichlorophenyl)-6-methylbenzenesulfonic acid?
2-(2,4-dichlorophenyl)-6-methylbenzenesulfonic acid has a molecular weight of 317.19 g/mol, XLogP of 4.22, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dichlorophenyl)-6-methylbenzenesulfonic acid is sourced from PubChem (CID 88632159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).