(2S,3R)-2-(benzenesulfonyl)-3-methoxybicyclo[2.2.2]octane

C15H20O3S — CID 102011149

IUPAC(2S,3R)-2-(benzenesulfonyl)-3-methoxybicyclo[2.2.2]octane
SMILESCO[C@@H]1C2CCC(CC2)[C@@H]1S(=O)(=O)c1ccccc1
InChIInChI=1S/C15H20O3S/c1-18-14-11-7-9-12(10-8-11)15(14)19(16,17)13-5-3-2-4-6-13/h2-6,11-12,14-15H,7-10H2,1H3/t11?,12?,14-,15+/m1/s1
InChIKeyFDFOCKYCLLHEHD-VHMBPLKRSA-N
MW280.39 g/mol
LogP2.66
Rot. Bonds3

About (2S,3R)-2-(benzenesulfonyl)-3-methoxybicyclo[2.2.2]octane

(2S,3R)-2-(benzenesulfonyl)-3-methoxybicyclo[2.2.2]octane (PubChem CID 102011149) has the molecular formula C15H20O3S and a molecular weight of 280.39 g/mol. Its IUPAC name is (2S,3R)-2-(benzenesulfonyl)-3-methoxybicyclo[2.2.2]octane.

Molecular Properties

Compound Name(2S,3R)-2-(benzenesulfonyl)-3-methoxybicyclo[2.2.2]octane
PubChem CID102011149
Molecular FormulaC15H20O3S
Molecular Weight280.39 g/mol
Exact Mass280.11
IUPAC Name(2S,3R)-2-(benzenesulfonyl)-3-methoxybicyclo[2.2.2]octane
SMILESCO[C@@H]1C2CCC(CC2)[C@@H]1S(=O)(=O)c1ccccc1
InChIInChI=1S/C15H20O3S/c1-18-14-11-7-9-12(10-8-11)15(14)19(16,17)13-5-3-2-4-6-13/h2-6,11-12,14-15H,7-10H2,1H3/t11?,12?,14-,15+/m1/s1
InChIKeyFDFOCKYCLLHEHD-VHMBPLKRSA-N
XLogP2.66
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.39
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[(1S,2R)-2-methoxycyclohexyl]sulfonylbenzene
CID 102011158
[(1R,3R)-3-methoxycyclohexyl]sulfonylbenzene
CID 102011153
(4R)-4-(benzenesulfonyl)azetidin-2-one
CID 51374299
(4-methylcyclohexyl)sulfonylbenzene
CID 10537916
7-(benzenesulfonyl)-6,6-dibromobicyclo[3.1.1]heptane
CID 4585569
(2R,5R)-2-(benzenesulfonyl)-5-methoxy-2,5-dihydrofuran
CID 10728741
(2S,5S)-2-(benzenesulfonyl)-5-methoxy-2,5-dihydrofuran
CID 134986313
6,7-bis(benzenesulfonyl)-3-oxatricyclo[3.2.1.02,4]octane
CID 14470256
[(1R,2R)-2-methylcyclohexyl]sulfonylbenzene
CID 102011157
(2-methylcyclopentyl)sulfonylbenzene
CID 14669547
[(1R)-2,2-dimethylcyclopropyl]sulfonylbenzene
CID 95562608
2-(benzenesulfonyl)-3-(4-methoxyphenyl)cyclopropan-1-amine
CID 102569327

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-(benzenesulfonyl)-3-methoxybicyclo[2.2.2]octane?
The IUPAC name of (2S,3R)-2-(benzenesulfonyl)-3-methoxybicyclo[2.2.2]octane (CID 102011149) is (2S,3R)-2-(benzenesulfonyl)-3-methoxybicyclo[2.2.2]octane.
What is the SMILES notation for (2S,3R)-2-(benzenesulfonyl)-3-methoxybicyclo[2.2.2]octane?
The canonical SMILES for (2S,3R)-2-(benzenesulfonyl)-3-methoxybicyclo[2.2.2]octane is CO[C@@H]1C2CCC(CC2)[C@@H]1S(=O)(=O)c1ccccc1.
What is the InChIKey of (2S,3R)-2-(benzenesulfonyl)-3-methoxybicyclo[2.2.2]octane?
The InChIKey is FDFOCKYCLLHEHD-VHMBPLKRSA-N. The full InChI is InChI=1S/C15H20O3S/c1-18-14-11-7-9-12(10-8-11)15(14)19(16,17)13-5-3-2-4-6-13/h2-6,11-12,14-15H,7-10H2,1H3/t11?,12?,14-,15+/m1/s1.
What are the key properties of (2S,3R)-2-(benzenesulfonyl)-3-methoxybicyclo[2.2.2]octane?
(2S,3R)-2-(benzenesulfonyl)-3-methoxybicyclo[2.2.2]octane has a molecular weight of 280.39 g/mol, XLogP of 2.66, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-(benzenesulfonyl)-3-methoxybicyclo[2.2.2]octane is sourced from PubChem (CID 102011149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).