4-[4-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]phenyl]oxane

C24H38O3S — CID 158591011

IUPAC4-[4-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]phenyl]oxane
SMILESCC(C)(C)S(=O)(=O)CC1CCC(CCc2ccc(C3CCOCC3)cc2)CC1
InChIInChI=1S/C24H38O3S/c1-24(2,3)28(25,26)18-21-8-6-19(7-9-21)4-5-20-10-12-22(13-11-20)23-14-16-27-17-15-23/h10-13,19,21,23H,4-9,14-18H2,1-3H3
InChIKeyIHDPRKFEJLYSJT-UHFFFAOYSA-N
MW406.63 g/mol
LogP5.53
Rot. Bonds6

About 4-[4-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]phenyl]oxane

4-[4-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]phenyl]oxane (PubChem CID 158591011) has the molecular formula C24H38O3S and a molecular weight of 406.63 g/mol. Its IUPAC name is 4-[4-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]phenyl]oxane.

Molecular Properties

Compound Name4-[4-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]phenyl]oxane
PubChem CID158591011
Molecular FormulaC24H38O3S
Molecular Weight406.63 g/mol
Exact Mass406.25
IUPAC Name4-[4-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]phenyl]oxane
SMILESCC(C)(C)S(=O)(=O)CC1CCC(CCc2ccc(C3CCOCC3)cc2)CC1
InChIInChI=1S/C24H38O3S/c1-24(2,3)28(25,26)18-21-8-6-19(7-9-21)4-5-20-10-12-22(13-11-20)23-14-16-27-17-15-23/h10-13,19,21,23H,4-9,14-18H2,1-3H3
InChIKeyIHDPRKFEJLYSJT-UHFFFAOYSA-N
XLogP5.53
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.63
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-tert-butyl-4-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]benzene
CID 159436569
1-(tert-butylsulfonylmethyl)-4-(2-cyclopropylethyl)benzene
CID 59545292
1-(4-ethylcyclohexyl)-4-[2-[4-[2-(4-ethylcyclohexyl)ethyl]cyclohexyl]ethyl]benzene
CID 54218031
3-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]aniline
CID 159572210
N-[4-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]phenyl]benzenesulfonamide
CID 159676905
[4-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]phenyl]-[(2S,6R)-2,6-dimethylmorpholin-4-yl]methanone
CID 59546358
6-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]-1-benzothiophene
CID 59546154
2-[4-[2-(4-ethylcyclohexyl)ethyl]phenyl]-1,3-dioxolane
CID 67980435
(2S,6R)-2,6-dimethyl-4-[4-[2-[4-(3-methylpentan-3-ylsulfonylmethyl)cyclohexyl]ethyl]phenyl]morpholine
CID 158497736
ethane;4-(4-ethylphenyl)oxane
CID 145044637
3-[4-(oxan-4-yl)phenyl]propan-1-ol
CID 117314572
4-[2-(4-fluorophenyl)ethyl]oxane
CID 141096687

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]phenyl]oxane?
The IUPAC name of 4-[4-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]phenyl]oxane (CID 158591011) is 4-[4-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]phenyl]oxane.
What is the SMILES notation for 4-[4-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]phenyl]oxane?
The canonical SMILES for 4-[4-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]phenyl]oxane is CC(C)(C)S(=O)(=O)CC1CCC(CCc2ccc(C3CCOCC3)cc2)CC1.
What is the InChIKey of 4-[4-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]phenyl]oxane?
The InChIKey is IHDPRKFEJLYSJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38O3S/c1-24(2,3)28(25,26)18-21-8-6-19(7-9-21)4-5-20-10-12-22(13-11-20)23-14-16-27-17-15-23/h10-13,19,21,23H,4-9,14-18H2,1-3H3.
What are the key properties of 4-[4-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]phenyl]oxane?
4-[4-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]phenyl]oxane has a molecular weight of 406.63 g/mol, XLogP of 5.53, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]phenyl]oxane is sourced from PubChem (CID 158591011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).