2,3,5-trichloro-4-methylbenzenesulfonyl chloride

C7H4Cl4O2S — CID 13491222

IUPAC2,3,5-trichloro-4-methylbenzenesulfonyl chloride
SMILESCc1c(Cl)cc(S(=O)(=O)Cl)c(Cl)c1Cl
InChIInChI=1S/C7H4Cl4O2S/c1-3-4(8)2-5(14(11,12)13)7(10)6(3)9/h2H,1H3
InChIKeyYOOAAHRRCFDASW-UHFFFAOYSA-N
MW293.99 g/mol
LogP3.88
Rot. Bonds1

About 2,3,5-trichloro-4-methylbenzenesulfonyl chloride

2,3,5-trichloro-4-methylbenzenesulfonyl chloride (PubChem CID 13491222) has the molecular formula C7H4Cl4O2S and a molecular weight of 293.99 g/mol. Its IUPAC name is 2,3,5-trichloro-4-methylbenzenesulfonyl chloride.

Molecular Properties

Compound Name2,3,5-trichloro-4-methylbenzenesulfonyl chloride
PubChem CID13491222
Molecular FormulaC7H4Cl4O2S
Molecular Weight293.99 g/mol
Exact Mass291.87
IUPAC Name2,3,5-trichloro-4-methylbenzenesulfonyl chloride
SMILESCc1c(Cl)cc(S(=O)(=O)Cl)c(Cl)c1Cl
InChIInChI=1S/C7H4Cl4O2S/c1-3-4(8)2-5(14(11,12)13)7(10)6(3)9/h2H,1H3
InChIKeyYOOAAHRRCFDASW-UHFFFAOYSA-N
XLogP3.88
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.99
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze 2,3,5-trichloro-4-methylbenzenesulfonyl 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 2,3,5-trichloro-4-methylbenzenesulfonyl chloride?
The IUPAC name of 2,3,5-trichloro-4-methylbenzenesulfonyl chloride (CID 13491222) is 2,3,5-trichloro-4-methylbenzenesulfonyl chloride.
What is the SMILES notation for 2,3,5-trichloro-4-methylbenzenesulfonyl chloride?
The canonical SMILES for 2,3,5-trichloro-4-methylbenzenesulfonyl chloride is Cc1c(Cl)cc(S(=O)(=O)Cl)c(Cl)c1Cl.
What is the InChIKey of 2,3,5-trichloro-4-methylbenzenesulfonyl chloride?
The InChIKey is YOOAAHRRCFDASW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4Cl4O2S/c1-3-4(8)2-5(14(11,12)13)7(10)6(3)9/h2H,1H3.
What are the key properties of 2,3,5-trichloro-4-methylbenzenesulfonyl chloride?
2,3,5-trichloro-4-methylbenzenesulfonyl chloride has a molecular weight of 293.99 g/mol, XLogP of 3.88, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,5-trichloro-4-methylbenzenesulfonyl chloride is sourced from PubChem (CID 13491222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).