(2S)-2-(benzenesulfonyl)-1-methoxy-2-prop-2-enylbicyclo[2.2.2]octane

C18H24O3S — CID 94035040

IUPAC(2S)-2-(benzenesulfonyl)-1-methoxy-2-prop-2-enylbicyclo[2.2.2]octane
SMILESC=CC[C@]1(S(=O)(=O)c2ccccc2)CC2CCC1(OC)CC2
InChIInChI=1S/C18H24O3S/c1-3-11-18(22(19,20)16-7-5-4-6-8-16)14-15-9-12-17(18,21-2)13-10-15/h3-8,15H,1,9-14H2,2H3/t15?,17?,18-/m0/s1
InChIKeyFGAPQZNTELYOAN-VJFUWPCTSA-N
MW320.45 g/mol
LogP3.75
Rot. Bonds5

About (2S)-2-(benzenesulfonyl)-1-methoxy-2-prop-2-enylbicyclo[2.2.2]octane

(2S)-2-(benzenesulfonyl)-1-methoxy-2-prop-2-enylbicyclo[2.2.2]octane (PubChem CID 94035040) has the molecular formula C18H24O3S and a molecular weight of 320.45 g/mol. Its IUPAC name is (2S)-2-(benzenesulfonyl)-1-methoxy-2-prop-2-enylbicyclo[2.2.2]octane.

Molecular Properties

Compound Name(2S)-2-(benzenesulfonyl)-1-methoxy-2-prop-2-enylbicyclo[2.2.2]octane
PubChem CID94035040
Molecular FormulaC18H24O3S
Molecular Weight320.45 g/mol
Exact Mass320.14
IUPAC Name(2S)-2-(benzenesulfonyl)-1-methoxy-2-prop-2-enylbicyclo[2.2.2]octane
SMILESC=CC[C@]1(S(=O)(=O)c2ccccc2)CC2CCC1(OC)CC2
InChIInChI=1S/C18H24O3S/c1-3-11-18(22(19,20)16-7-5-4-6-8-16)14-15-9-12-17(18,21-2)13-10-15/h3-8,15H,1,9-14H2,2H3/t15?,17?,18-/m0/s1
InChIKeyFGAPQZNTELYOAN-VJFUWPCTSA-N
XLogP3.75
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.45
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (2S)-2-(benzenesulfonyl)-1-methoxy-2-prop-2-enylbicyclo[2.2.2]octane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1'R,2R,5'S)-5-(benzenesulfonyl)-6,6',6'-trimethylspiro[3,4-dihydropyran-2,2'-bicyclo[3.1.1]heptane]
CID 21582096
2-Allyl-1-methoxybicyclo[2.2.2]oct-2-yl phenyl sulfone
CID 24209579
2-[(2E)-3,7-Dimethyl-2,6-octadienyl]-1-methoxy-2-(phenylsulfonyl)bicyclo[2.2.2]octane
CID 24213082
(2R)-2-(benzenesulfonyl)-2-[(2E)-3,7-dimethylocta-2,6-dienyl]-1-methoxybicyclo[2.2.2]octane
CID 93970727
(2S)-2-(benzenesulfonyl)-2-[(2E)-3,7-dimethylocta-2,6-dienyl]-1-methoxybicyclo[2.2.2]octane
CID 93970728
(2R)-2-(benzenesulfonyl)-1-methoxy-2-prop-2-enylbicyclo[2.2.2]octane
CID 94035039
(2S,3S)-2-(benzenesulfonyl)-3-methoxybicyclo[2.2.2]octane
CID 102011140
(2R)-2-(benzenesulfonyl)-1-methoxybicyclo[2.2.2]octane
CID 102011145
(2S,3R)-2-(benzenesulfonyl)-3-methoxybicyclo[2.2.2]octane
CID 102011149
(2R,3R)-2-(benzenesulfonyl)-3-methoxybicyclo[2.2.2]octane
CID 102011152
(1S,2R,3S)-3-(benzenesulfonyl)-3-ethenyl-1-methyl-2-(2-phenylethyl)cyclohexan-1-ol
CID 102421455
2-[4-(Benzenesulfonyl)butoxy]adamantane
CID 158772615

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(benzenesulfonyl)-1-methoxy-2-prop-2-enylbicyclo[2.2.2]octane?
The IUPAC name of (2S)-2-(benzenesulfonyl)-1-methoxy-2-prop-2-enylbicyclo[2.2.2]octane (CID 94035040) is (2S)-2-(benzenesulfonyl)-1-methoxy-2-prop-2-enylbicyclo[2.2.2]octane.
What is the SMILES notation for (2S)-2-(benzenesulfonyl)-1-methoxy-2-prop-2-enylbicyclo[2.2.2]octane?
The canonical SMILES for (2S)-2-(benzenesulfonyl)-1-methoxy-2-prop-2-enylbicyclo[2.2.2]octane is C=CC[C@]1(S(=O)(=O)c2ccccc2)CC2CCC1(OC)CC2.
What is the InChIKey of (2S)-2-(benzenesulfonyl)-1-methoxy-2-prop-2-enylbicyclo[2.2.2]octane?
The InChIKey is FGAPQZNTELYOAN-VJFUWPCTSA-N. The full InChI is InChI=1S/C18H24O3S/c1-3-11-18(22(19,20)16-7-5-4-6-8-16)14-15-9-12-17(18,21-2)13-10-15/h3-8,15H,1,9-14H2,2H3/t15?,17?,18-/m0/s1.
What are the key properties of (2S)-2-(benzenesulfonyl)-1-methoxy-2-prop-2-enylbicyclo[2.2.2]octane?
(2S)-2-(benzenesulfonyl)-1-methoxy-2-prop-2-enylbicyclo[2.2.2]octane has a molecular weight of 320.45 g/mol, XLogP of 3.75, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(benzenesulfonyl)-1-methoxy-2-prop-2-enylbicyclo[2.2.2]octane is sourced from PubChem (CID 94035040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).