(4R)-4-(benzenesulfonylmethyl)-5,5-dimethylhexan-2-one

C15H22O3S — CID 134906542

IUPAC(4R)-4-(benzenesulfonylmethyl)-5,5-dimethylhexan-2-one
SMILESCC(=O)C[C@@H](CS(=O)(=O)c1ccccc1)C(C)(C)C
InChIInChI=1S/C15H22O3S/c1-12(16)10-13(15(2,3)4)11-19(17,18)14-8-6-5-7-9-14/h5-9,13H,10-11H2,1-4H3/t13-/m0/s1
InChIKeyLCFGFLMEZBGPNE-ZDUSSCGKSA-N
MW282.40 g/mol
LogP3.10
Rot. Bonds5

About (4R)-4-(benzenesulfonylmethyl)-5,5-dimethylhexan-2-one

(4R)-4-(benzenesulfonylmethyl)-5,5-dimethylhexan-2-one (PubChem CID 134906542) has the molecular formula C15H22O3S and a molecular weight of 282.40 g/mol. Its IUPAC name is (4R)-4-(benzenesulfonylmethyl)-5,5-dimethylhexan-2-one.

Molecular Properties

Compound Name(4R)-4-(benzenesulfonylmethyl)-5,5-dimethylhexan-2-one
PubChem CID134906542
Molecular FormulaC15H22O3S
Molecular Weight282.40 g/mol
Exact Mass282.13
IUPAC Name(4R)-4-(benzenesulfonylmethyl)-5,5-dimethylhexan-2-one
SMILESCC(=O)C[C@@H](CS(=O)(=O)c1ccccc1)C(C)(C)C
InChIInChI=1S/C15H22O3S/c1-12(16)10-13(15(2,3)4)11-19(17,18)14-8-6-5-7-9-14/h5-9,13H,10-11H2,1-4H3/t13-/m0/s1
InChIKeyLCFGFLMEZBGPNE-ZDUSSCGKSA-N
XLogP3.10
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.40
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(p-Tolylsulphonyl)acetone
CID 79327
1-(Phenylsulfonyl)pinacolone
CID 4592745
1-(Phenylsulfonyl)butan-2-one
CID 11031155
3-Chloro-5,5-dimethyl-2-[(phenylsulfonyl)methyl]-2-cyclohexen-1-one
CID 1486432
2-(Phenylsulfonyl)cyclohexanone
CID 357759
Phenylsulfonylacetone
CID 735827
Sbb058976
CID 264831
5-Benzenesulfonylpentan-2-one
CID 345621
4-Tosylbutan-2-one
CID 684064
2-(2-(Phenylsulfonyl)-2,3-butadienyl)cyclohexanone
CID 379026
2-(4-Methylbenzenesulfonyl)cyclohexan-1-one
CID 3333809
3-(((4-Fluorophenyl)sulfonyl)methyl)cyclopentan-1-one
CID 134820878

Frequently Asked Questions

What is the IUPAC name of (4R)-4-(benzenesulfonylmethyl)-5,5-dimethylhexan-2-one?
The IUPAC name of (4R)-4-(benzenesulfonylmethyl)-5,5-dimethylhexan-2-one (CID 134906542) is (4R)-4-(benzenesulfonylmethyl)-5,5-dimethylhexan-2-one.
What is the SMILES notation for (4R)-4-(benzenesulfonylmethyl)-5,5-dimethylhexan-2-one?
The canonical SMILES for (4R)-4-(benzenesulfonylmethyl)-5,5-dimethylhexan-2-one is CC(=O)C[C@@H](CS(=O)(=O)c1ccccc1)C(C)(C)C.
What is the InChIKey of (4R)-4-(benzenesulfonylmethyl)-5,5-dimethylhexan-2-one?
The InChIKey is LCFGFLMEZBGPNE-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H22O3S/c1-12(16)10-13(15(2,3)4)11-19(17,18)14-8-6-5-7-9-14/h5-9,13H,10-11H2,1-4H3/t13-/m0/s1.
What are the key properties of (4R)-4-(benzenesulfonylmethyl)-5,5-dimethylhexan-2-one?
(4R)-4-(benzenesulfonylmethyl)-5,5-dimethylhexan-2-one has a molecular weight of 282.40 g/mol, XLogP of 3.10, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-(benzenesulfonylmethyl)-5,5-dimethylhexan-2-one is sourced from PubChem (CID 134906542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).