4-chloro-2,5-dimethylbenzenesulfonic acid

C8H9ClO3S — CID 14910662

IUPAC4-chloro-2,5-dimethylbenzenesulfonic acid
SMILESCc1cc(S(=O)(=O)O)c(C)cc1Cl
InChIInChI=1S/C8H9ClO3S/c1-5-4-8(13(10,11)12)6(2)3-7(5)9/h3-4H,1-2H3,(H,10,11,12)
InChIKeyHVHSOHIAMACROZ-UHFFFAOYSA-N
MW220.68 g/mol
LogP2.20
Rot. Bonds1

About 4-chloro-2,5-dimethylbenzenesulfonic acid

4-chloro-2,5-dimethylbenzenesulfonic acid (PubChem CID 14910662) has the molecular formula C8H9ClO3S and a molecular weight of 220.68 g/mol. Its IUPAC name is 4-chloro-2,5-dimethylbenzenesulfonic acid.

Molecular Properties

Compound Name4-chloro-2,5-dimethylbenzenesulfonic acid
PubChem CID14910662
Molecular FormulaC8H9ClO3S
Molecular Weight220.68 g/mol
Exact Mass220.00
IUPAC Name4-chloro-2,5-dimethylbenzenesulfonic acid
SMILESCc1cc(S(=O)(=O)O)c(C)cc1Cl
InChIInChI=1S/C8H9ClO3S/c1-5-4-8(13(10,11)12)6(2)3-7(5)9/h3-4H,1-2H3,(H,10,11,12)
InChIKeyHVHSOHIAMACROZ-UHFFFAOYSA-N
XLogP2.20
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.68
LogP ≤ 52.20
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 4-chloro-2,5-dimethylbenzenesulfonic acid?
The IUPAC name of 4-chloro-2,5-dimethylbenzenesulfonic acid (CID 14910662) is 4-chloro-2,5-dimethylbenzenesulfonic acid.
What is the SMILES notation for 4-chloro-2,5-dimethylbenzenesulfonic acid?
The canonical SMILES for 4-chloro-2,5-dimethylbenzenesulfonic acid is Cc1cc(S(=O)(=O)O)c(C)cc1Cl.
What is the InChIKey of 4-chloro-2,5-dimethylbenzenesulfonic acid?
The InChIKey is HVHSOHIAMACROZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9ClO3S/c1-5-4-8(13(10,11)12)6(2)3-7(5)9/h3-4H,1-2H3,(H,10,11,12).
What are the key properties of 4-chloro-2,5-dimethylbenzenesulfonic acid?
4-chloro-2,5-dimethylbenzenesulfonic acid has a molecular weight of 220.68 g/mol, XLogP of 2.20, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2,5-dimethylbenzenesulfonic acid is sourced from PubChem (CID 14910662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).