3,4-dimethylbenzenesulfonyl chloride

C8H9ClO2S — CID 3689743

IUPAC3,4-dimethylbenzenesulfonyl chloride
SMILESCc1ccc(S(=O)(=O)Cl)cc1C
InChIInChI=1S/C8H9ClO2S/c1-6-3-4-8(5-7(6)2)12(9,10)11/h3-5H,1-2H3
InChIKeyDNMQPRPJIWTNAX-UHFFFAOYSA-N
MW204.68 g/mol
LogP2.23
Rot. Bonds1

About 3,4-dimethylbenzenesulfonyl chloride

3,4-dimethylbenzenesulfonyl chloride (PubChem CID 3689743) has the molecular formula C8H9ClO2S and a molecular weight of 204.68 g/mol. Its IUPAC name is 3,4-dimethylbenzenesulfonyl chloride.

Molecular Properties

Compound Name3,4-dimethylbenzenesulfonyl chloride
PubChem CID3689743
Molecular FormulaC8H9ClO2S
Molecular Weight204.68 g/mol
Exact Mass204.00
IUPAC Name3,4-dimethylbenzenesulfonyl chloride
SMILESCc1ccc(S(=O)(=O)Cl)cc1C
InChIInChI=1S/C8H9ClO2S/c1-6-3-4-8(5-7(6)2)12(9,10)11/h3-5H,1-2H3
InChIKeyDNMQPRPJIWTNAX-UHFFFAOYSA-N
XLogP2.23
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.68
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 3,4-dimethylbenzenesulfonyl chloride 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 3,4-dimethylbenzenesulfonyl chloride?
The IUPAC name of 3,4-dimethylbenzenesulfonyl chloride (CID 3689743) is 3,4-dimethylbenzenesulfonyl chloride.
What is the SMILES notation for 3,4-dimethylbenzenesulfonyl chloride?
The canonical SMILES for 3,4-dimethylbenzenesulfonyl chloride is Cc1ccc(S(=O)(=O)Cl)cc1C.
What is the InChIKey of 3,4-dimethylbenzenesulfonyl chloride?
The InChIKey is DNMQPRPJIWTNAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9ClO2S/c1-6-3-4-8(5-7(6)2)12(9,10)11/h3-5H,1-2H3.
What are the key properties of 3,4-dimethylbenzenesulfonyl chloride?
3,4-dimethylbenzenesulfonyl chloride has a molecular weight of 204.68 g/mol, XLogP of 2.23, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethylbenzenesulfonyl chloride is sourced from PubChem (CID 3689743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).