(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'}

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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).