4-tert-butyl-2,6-dimethylbenzenesulfonyl chloride

C12H17ClO2S — CID 3868506

IUPAC4-tert-butyl-2,6-dimethylbenzenesulfonyl chloride
SMILESCc1cc(C(C)(C)C)cc(C)c1S(=O)(=O)Cl
InChIInChI=1S/C12H17ClO2S/c1-8-6-10(12(3,4)5)7-9(2)11(8)16(13,14)15/h6-7H,1-5H3
InChIKeyHZWYWYSLHBTTRW-UHFFFAOYSA-N
MW260.79 g/mol
LogP3.53
Rot. Bonds1

About 4-tert-butyl-2,6-dimethylbenzenesulfonyl chloride

4-tert-butyl-2,6-dimethylbenzenesulfonyl chloride (PubChem CID 3868506) has the molecular formula C12H17ClO2S and a molecular weight of 260.79 g/mol. Its IUPAC name is 4-tert-butyl-2,6-dimethylbenzenesulfonyl chloride.

Molecular Properties

Compound Name4-tert-butyl-2,6-dimethylbenzenesulfonyl chloride
PubChem CID3868506
Molecular FormulaC12H17ClO2S
Molecular Weight260.79 g/mol
Exact Mass260.06
IUPAC Name4-tert-butyl-2,6-dimethylbenzenesulfonyl chloride
SMILESCc1cc(C(C)(C)C)cc(C)c1S(=O)(=O)Cl
InChIInChI=1S/C12H17ClO2S/c1-8-6-10(12(3,4)5)7-9(2)11(8)16(13,14)15/h6-7H,1-5H3
InChIKeyHZWYWYSLHBTTRW-UHFFFAOYSA-N
XLogP3.53
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.79
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2,6-dimethylbenzenesulfonyl chloride?
The IUPAC name of 4-tert-butyl-2,6-dimethylbenzenesulfonyl chloride (CID 3868506) is 4-tert-butyl-2,6-dimethylbenzenesulfonyl chloride.
What is the SMILES notation for 4-tert-butyl-2,6-dimethylbenzenesulfonyl chloride?
The canonical SMILES for 4-tert-butyl-2,6-dimethylbenzenesulfonyl chloride is Cc1cc(C(C)(C)C)cc(C)c1S(=O)(=O)Cl.
What is the InChIKey of 4-tert-butyl-2,6-dimethylbenzenesulfonyl chloride?
The InChIKey is HZWYWYSLHBTTRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClO2S/c1-8-6-10(12(3,4)5)7-9(2)11(8)16(13,14)15/h6-7H,1-5H3.
What are the key properties of 4-tert-butyl-2,6-dimethylbenzenesulfonyl chloride?
4-tert-butyl-2,6-dimethylbenzenesulfonyl chloride has a molecular weight of 260.79 g/mol, XLogP of 3.53, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2,6-dimethylbenzenesulfonyl chloride is sourced from PubChem (CID 3868506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).