4-methyl-3-(4-methylphenyl)sulfonylbenzenesulfonyl chloride

C14H13ClO4S2 — CID 54521473

IUPAC4-methyl-3-(4-methylphenyl)sulfonylbenzenesulfonyl chloride
SMILESCc1ccc(S(=O)(=O)c2cc(S(=O)(=O)Cl)ccc2C)cc1
InChIInChI=1S/C14H13ClO4S2/c1-10-3-6-12(7-4-10)20(16,17)14-9-13(21(15,18)19)8-5-11(14)2/h3-9H,1-2H3
InChIKeyYQDFIFYMAQPBBR-UHFFFAOYSA-N
MW344.84 g/mol
LogP3.06
Rot. Bonds3

About 4-methyl-3-(4-methylphenyl)sulfonylbenzenesulfonyl chloride

4-methyl-3-(4-methylphenyl)sulfonylbenzenesulfonyl chloride (PubChem CID 54521473) has the molecular formula C14H13ClO4S2 and a molecular weight of 344.84 g/mol. Its IUPAC name is 4-methyl-3-(4-methylphenyl)sulfonylbenzenesulfonyl chloride.

Molecular Properties

Compound Name4-methyl-3-(4-methylphenyl)sulfonylbenzenesulfonyl chloride
PubChem CID54521473
Molecular FormulaC14H13ClO4S2
Molecular Weight344.84 g/mol
Exact Mass343.99
IUPAC Name4-methyl-3-(4-methylphenyl)sulfonylbenzenesulfonyl chloride
SMILESCc1ccc(S(=O)(=O)c2cc(S(=O)(=O)Cl)ccc2C)cc1
InChIInChI=1S/C14H13ClO4S2/c1-10-3-6-12(7-4-10)20(16,17)14-9-13(21(15,18)19)8-5-11(14)2/h3-9H,1-2H3
InChIKeyYQDFIFYMAQPBBR-UHFFFAOYSA-N
XLogP3.06
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.84
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-(4-methylphenyl)sulfonylbenzenesulfonyl chloride?
The IUPAC name of 4-methyl-3-(4-methylphenyl)sulfonylbenzenesulfonyl chloride (CID 54521473) is 4-methyl-3-(4-methylphenyl)sulfonylbenzenesulfonyl chloride.
What is the SMILES notation for 4-methyl-3-(4-methylphenyl)sulfonylbenzenesulfonyl chloride?
The canonical SMILES for 4-methyl-3-(4-methylphenyl)sulfonylbenzenesulfonyl chloride is Cc1ccc(S(=O)(=O)c2cc(S(=O)(=O)Cl)ccc2C)cc1.
What is the InChIKey of 4-methyl-3-(4-methylphenyl)sulfonylbenzenesulfonyl chloride?
The InChIKey is YQDFIFYMAQPBBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClO4S2/c1-10-3-6-12(7-4-10)20(16,17)14-9-13(21(15,18)19)8-5-11(14)2/h3-9H,1-2H3.
What are the key properties of 4-methyl-3-(4-methylphenyl)sulfonylbenzenesulfonyl chloride?
4-methyl-3-(4-methylphenyl)sulfonylbenzenesulfonyl chloride has a molecular weight of 344.84 g/mol, XLogP of 3.06, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-(4-methylphenyl)sulfonylbenzenesulfonyl chloride is sourced from PubChem (CID 54521473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).