1-tert-butylsulfonyl-3-(2,2-dimethylpropyl)benzene

C15H24O2S — CID 166779231

IUPAC1-tert-butylsulfonyl-3-(2,2-dimethylpropyl)benzene
SMILESCC(C)(C)Cc1cccc(S(=O)(=O)C(C)(C)C)c1
InChIInChI=1S/C15H24O2S/c1-14(2,3)11-12-8-7-9-13(10-12)18(16,17)15(4,5)6/h7-10H,11H2,1-6H3
InChIKeyXNJRSUXOTKLZEA-UHFFFAOYSA-N
MW268.42 g/mol
LogP3.85
Rot. Bonds2

About 1-tert-butylsulfonyl-3-(2,2-dimethylpropyl)benzene

1-tert-butylsulfonyl-3-(2,2-dimethylpropyl)benzene (PubChem CID 166779231) has the molecular formula C15H24O2S and a molecular weight of 268.42 g/mol. Its IUPAC name is 1-tert-butylsulfonyl-3-(2,2-dimethylpropyl)benzene.

Molecular Properties

Compound Name1-tert-butylsulfonyl-3-(2,2-dimethylpropyl)benzene
PubChem CID166779231
Molecular FormulaC15H24O2S
Molecular Weight268.42 g/mol
Exact Mass268.15
IUPAC Name1-tert-butylsulfonyl-3-(2,2-dimethylpropyl)benzene
SMILESCC(C)(C)Cc1cccc(S(=O)(=O)C(C)(C)C)c1
InChIInChI=1S/C15H24O2S/c1-14(2,3)11-12-8-7-9-13(10-12)18(16,17)15(4,5)6/h7-10H,11H2,1-6H3
InChIKeyXNJRSUXOTKLZEA-UHFFFAOYSA-N
XLogP3.85
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.42
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-(2,2-dimethylpropyl)-N,N-dimethylbenzenesulfonamide
CID 59836579
(2R)-3-(3-tert-butylsulfonylphenyl)-2-methylpropanoic acid
CID 70069669
2-methyl-1-(3-methylsulfonylphenyl)propan-2-amine
CID 82618444
1-tert-butylsulfonyl-3-propan-2-ylbenzene
CID 155313432
[3-(2,2-dimethylpropyl)phenyl]methanol
CID 23381572
3-(2-hydroxy-2-methylpropyl)-N-methylbenzenesulfonamide
CID 134204060
azane;1-(2,2-dimethylpropyl)-3-fluorobenzene
CID 174720332
3-(tert-butylsulfonylmethyl)benzenesulfonyl chloride
CID 63995083
[3-(tert-butylsulfonimidoyl)phenyl]methanol
CID 177053209
1-(2,2-dimethylpropyl)-3-nitrobenzene
CID 13119626
1-tert-butylsulfonyl-4-propylbenzene
CID 20680785
2,2-dimethylpropane;1-(2,2-dimethylpropyl)-3-methylbenzene;ethane;propane
CID 144517677

Frequently Asked Questions

What is the IUPAC name of 1-tert-butylsulfonyl-3-(2,2-dimethylpropyl)benzene?
The IUPAC name of 1-tert-butylsulfonyl-3-(2,2-dimethylpropyl)benzene (CID 166779231) is 1-tert-butylsulfonyl-3-(2,2-dimethylpropyl)benzene.
What is the SMILES notation for 1-tert-butylsulfonyl-3-(2,2-dimethylpropyl)benzene?
The canonical SMILES for 1-tert-butylsulfonyl-3-(2,2-dimethylpropyl)benzene is CC(C)(C)Cc1cccc(S(=O)(=O)C(C)(C)C)c1.
What is the InChIKey of 1-tert-butylsulfonyl-3-(2,2-dimethylpropyl)benzene?
The InChIKey is XNJRSUXOTKLZEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24O2S/c1-14(2,3)11-12-8-7-9-13(10-12)18(16,17)15(4,5)6/h7-10H,11H2,1-6H3.
What are the key properties of 1-tert-butylsulfonyl-3-(2,2-dimethylpropyl)benzene?
1-tert-butylsulfonyl-3-(2,2-dimethylpropyl)benzene has a molecular weight of 268.42 g/mol, XLogP of 3.85, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butylsulfonyl-3-(2,2-dimethylpropyl)benzene is sourced from PubChem (CID 166779231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).