(4-chloro-3,5-dimethylphenyl) 2,3-dimethylbenzenesulfonate

C16H17ClO3S — CID 3047363

IUPAC(4-chloro-3,5-dimethylphenyl) 2,3-dimethylbenzenesulfonate
SMILESCc1cccc(S(=O)(=O)Oc2cc(C)c(Cl)c(C)c2)c1C
InChIInChI=1S/C16H17ClO3S/c1-10-6-5-7-15(13(10)4)21(18,19)20-14-8-11(2)16(17)12(3)9-14/h5-9H,1-4H3
InChIKeyXOIYVJIRWZIZGX-UHFFFAOYSA-N
MW324.83 g/mol
LogP4.34
Rot. Bonds3

About (4-chloro-3,5-dimethylphenyl) 2,3-dimethylbenzenesulfonate

(4-chloro-3,5-dimethylphenyl) 2,3-dimethylbenzenesulfonate (PubChem CID 3047363) has the molecular formula C16H17ClO3S and a molecular weight of 324.83 g/mol. Its IUPAC name is (4-chloro-3,5-dimethylphenyl) 2,3-dimethylbenzenesulfonate.

Molecular Properties

Compound Name(4-chloro-3,5-dimethylphenyl) 2,3-dimethylbenzenesulfonate
PubChem CID3047363
Molecular FormulaC16H17ClO3S
Molecular Weight324.83 g/mol
Exact Mass324.06
IUPAC Name(4-chloro-3,5-dimethylphenyl) 2,3-dimethylbenzenesulfonate
SMILESCc1cccc(S(=O)(=O)Oc2cc(C)c(Cl)c(C)c2)c1C
InChIInChI=1S/C16H17ClO3S/c1-10-6-5-7-15(13(10)4)21(18,19)20-14-8-11(2)16(17)12(3)9-14/h5-9H,1-4H3
InChIKeyXOIYVJIRWZIZGX-UHFFFAOYSA-N
XLogP4.34
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.83
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze (4-chloro-3,5-dimethylphenyl) 2,3-dimethylbenzenesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4-chloro-3,5-dimethylphenyl) 2,3-dimethylbenzenesulfonate?
The IUPAC name of (4-chloro-3,5-dimethylphenyl) 2,3-dimethylbenzenesulfonate (CID 3047363) is (4-chloro-3,5-dimethylphenyl) 2,3-dimethylbenzenesulfonate.
What is the SMILES notation for (4-chloro-3,5-dimethylphenyl) 2,3-dimethylbenzenesulfonate?
The canonical SMILES for (4-chloro-3,5-dimethylphenyl) 2,3-dimethylbenzenesulfonate is Cc1cccc(S(=O)(=O)Oc2cc(C)c(Cl)c(C)c2)c1C.
What is the InChIKey of (4-chloro-3,5-dimethylphenyl) 2,3-dimethylbenzenesulfonate?
The InChIKey is XOIYVJIRWZIZGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClO3S/c1-10-6-5-7-15(13(10)4)21(18,19)20-14-8-11(2)16(17)12(3)9-14/h5-9H,1-4H3.
What are the key properties of (4-chloro-3,5-dimethylphenyl) 2,3-dimethylbenzenesulfonate?
(4-chloro-3,5-dimethylphenyl) 2,3-dimethylbenzenesulfonate has a molecular weight of 324.83 g/mol, XLogP of 4.34, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-3,5-dimethylphenyl) 2,3-dimethylbenzenesulfonate is sourced from PubChem (CID 3047363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).