4-tert-butyl-1-methyl-2-methylsulfonylbenzene

C12H18O2S — CID 123141469

IUPAC4-tert-butyl-1-methyl-2-methylsulfonylbenzene
SMILESCc1ccc(C(C)(C)C)cc1S(C)(=O)=O
InChIInChI=1S/C12H18O2S/c1-9-6-7-10(12(2,3)4)8-11(9)15(5,13)14/h6-8H,1-5H3
InChIKeyBVZQPCLZMZHLLB-UHFFFAOYSA-N
MW226.34 g/mol
LogP2.70
Rot. Bonds1

About 4-tert-butyl-1-methyl-2-methylsulfonylbenzene

4-tert-butyl-1-methyl-2-methylsulfonylbenzene (PubChem CID 123141469) has the molecular formula C12H18O2S and a molecular weight of 226.34 g/mol. Its IUPAC name is 4-tert-butyl-1-methyl-2-methylsulfonylbenzene.

Molecular Properties

Compound Name4-tert-butyl-1-methyl-2-methylsulfonylbenzene
PubChem CID123141469
Molecular FormulaC12H18O2S
Molecular Weight226.34 g/mol
Exact Mass226.10
IUPAC Name4-tert-butyl-1-methyl-2-methylsulfonylbenzene
SMILESCc1ccc(C(C)(C)C)cc1S(C)(=O)=O
InChIInChI=1S/C12H18O2S/c1-9-6-7-10(12(2,3)4)8-11(9)15(5,13)14/h6-8H,1-5H3
InChIKeyBVZQPCLZMZHLLB-UHFFFAOYSA-N
XLogP2.70
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.34
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-methoxy-1-methyl-2-methylsulfonylbenzene
CID 20773204
5-tert-butyl-N-ethoxy-2-methylbenzenesulfonamide
CID 115279308
ethane;1-methyl-2-methylsulfonyl-4-propan-2-ylbenzene
CID 176666270
[4-[(5-tert-butyl-2-methylphenyl)sulfonylmethyl]phenyl]methanol
CID 110004753
1-(5-tert-butyl-2-methylphenyl)sulfonylazetidin-3-ol
CID 78924731
2-methyl-5-(2-sulfopropan-2-yl)benzenesulfonic acid
CID 91373266
(2R)-2-[(5-tert-butyl-2-methylphenyl)sulfonylamino]propanoic acid
CID 78972782
5-tert-butyl-N-(5-fluoro-2-methylphenyl)-2-methylbenzenesulfonamide
CID 7939111
N-[2-(5-tert-butyl-2-methylphenyl)ethyl]methanesulfonamide
CID 110787932
5-tert-butyl-N-(2-chlorophenyl)-2-methylbenzenesulfonamide
CID 7938602
5-tert-butyl-N-(2,2-difluoro-3-hydroxypropyl)-2-methylbenzenesulfonamide
CID 104858895
methyl 3-[(5-tert-butyl-2-methylphenyl)sulfonylamino]propanoate
CID 78907308

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-1-methyl-2-methylsulfonylbenzene?
The IUPAC name of 4-tert-butyl-1-methyl-2-methylsulfonylbenzene (CID 123141469) is 4-tert-butyl-1-methyl-2-methylsulfonylbenzene.
What is the SMILES notation for 4-tert-butyl-1-methyl-2-methylsulfonylbenzene?
The canonical SMILES for 4-tert-butyl-1-methyl-2-methylsulfonylbenzene is Cc1ccc(C(C)(C)C)cc1S(C)(=O)=O.
What is the InChIKey of 4-tert-butyl-1-methyl-2-methylsulfonylbenzene?
The InChIKey is BVZQPCLZMZHLLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O2S/c1-9-6-7-10(12(2,3)4)8-11(9)15(5,13)14/h6-8H,1-5H3.
What are the key properties of 4-tert-butyl-1-methyl-2-methylsulfonylbenzene?
4-tert-butyl-1-methyl-2-methylsulfonylbenzene has a molecular weight of 226.34 g/mol, XLogP of 2.70, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-1-methyl-2-methylsulfonylbenzene is sourced from PubChem (CID 123141469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).