2,2,6,6-tetramethylheptan-4-ylsulfonylbenzene

C17H28O2S — CID 102144824

IUPAC2,2,6,6-tetramethylheptan-4-ylsulfonylbenzene
SMILESCC(C)(C)CC(CC(C)(C)C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C17H28O2S/c1-16(2,3)12-15(13-17(4,5)6)20(18,19)14-10-8-7-9-11-14/h7-11,15H,12-13H2,1-6H3
InChIKeyXUIOCFUFPXNHAI-UHFFFAOYSA-N
MW296.48 g/mol
LogP4.70
Rot. Bonds4

About 2,2,6,6-tetramethylheptan-4-ylsulfonylbenzene

2,2,6,6-tetramethylheptan-4-ylsulfonylbenzene (PubChem CID 102144824) has the molecular formula C17H28O2S and a molecular weight of 296.48 g/mol. Its IUPAC name is 2,2,6,6-tetramethylheptan-4-ylsulfonylbenzene.

Molecular Properties

Compound Name2,2,6,6-tetramethylheptan-4-ylsulfonylbenzene
PubChem CID102144824
Molecular FormulaC17H28O2S
Molecular Weight296.48 g/mol
Exact Mass296.18
IUPAC Name2,2,6,6-tetramethylheptan-4-ylsulfonylbenzene
SMILESCC(C)(C)CC(CC(C)(C)C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C17H28O2S/c1-16(2,3)12-15(13-17(4,5)6)20(18,19)14-10-8-7-9-11-14/h7-11,15H,12-13H2,1-6H3
InChIKeyXUIOCFUFPXNHAI-UHFFFAOYSA-N
XLogP4.70
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.48
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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1,3-dibromopropan-2-ylsulfonylbenzene
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(1-butylsulfonyl-3,3-dimethylbutyl)sulfonylbenzene
CID 2830964
1,5-dichloropentan-3-ylsulfonylbenzene
CID 88988664
[(1S,2S)-2-(benzenesulfonyl)-4,4-dimethyl-1-phenylpentoxy]-triphenylsilane
CID 10841153
(2R)-2-(benzenesulfonyl)butanoic acid
CID 92981674
1-bromoethylsulfonylbenzene
CID 13411545
2-(benzenesulfonyl)-N-tert-butyl-3-methylbutan-1-amine
CID 106512287
1,2-bis(benzenesulfonyl)ethane-1,2-diol
CID 158874761
N-methyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide
CID 60762861
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CID 102104460

Frequently Asked Questions

What is the IUPAC name of 2,2,6,6-tetramethylheptan-4-ylsulfonylbenzene?
The IUPAC name of 2,2,6,6-tetramethylheptan-4-ylsulfonylbenzene (CID 102144824) is 2,2,6,6-tetramethylheptan-4-ylsulfonylbenzene.
What is the SMILES notation for 2,2,6,6-tetramethylheptan-4-ylsulfonylbenzene?
The canonical SMILES for 2,2,6,6-tetramethylheptan-4-ylsulfonylbenzene is CC(C)(C)CC(CC(C)(C)C)S(=O)(=O)c1ccccc1.
What is the InChIKey of 2,2,6,6-tetramethylheptan-4-ylsulfonylbenzene?
The InChIKey is XUIOCFUFPXNHAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28O2S/c1-16(2,3)12-15(13-17(4,5)6)20(18,19)14-10-8-7-9-11-14/h7-11,15H,12-13H2,1-6H3.
What are the key properties of 2,2,6,6-tetramethylheptan-4-ylsulfonylbenzene?
2,2,6,6-tetramethylheptan-4-ylsulfonylbenzene has a molecular weight of 296.48 g/mol, XLogP of 4.70, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,6,6-tetramethylheptan-4-ylsulfonylbenzene is sourced from PubChem (CID 102144824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).