2-(benzenesulfonyl)-1-[(1R,2R,3S,4S)-3-methyl-2-bicyclo[2.2.1]hept-5-enyl]ethanone

C16H18O3S — CID 11781263

IUPAC2-(benzenesulfonyl)-1-[(1R,2R,3S,4S)-3-methyl-2-bicyclo[2.2.1]hept-5-enyl]ethanone
SMILESC[C@@H]1[C@@H](C(=O)CS(=O)(=O)c2ccccc2)[C@H]2C=C[C@@H]1C2
InChIInChI=1S/C16H18O3S/c1-11-12-7-8-13(9-12)16(11)15(17)10-20(18,19)14-5-3-2-4-6-14/h2-8,11-13,16H,9-10H2,1H3/t11-,12+,13-,16+/m0/s1
InChIKeyBJQKGTQTMYZXEZ-RSUWNVLCSA-N
MW290.38 g/mol
LogP2.49
Rot. Bonds4

About 2-(benzenesulfonyl)-1-[(1R,2R,3S,4S)-3-methyl-2-bicyclo[2.2.1]hept-5-enyl]ethanone

2-(benzenesulfonyl)-1-[(1R,2R,3S,4S)-3-methyl-2-bicyclo[2.2.1]hept-5-enyl]ethanone (PubChem CID 11781263) has the molecular formula C16H18O3S and a molecular weight of 290.38 g/mol. Its IUPAC name is 2-(benzenesulfonyl)-1-[(1R,2R,3S,4S)-3-methyl-2-bicyclo[2.2.1]hept-5-enyl]ethanone.

Molecular Properties

Compound Name2-(benzenesulfonyl)-1-[(1R,2R,3S,4S)-3-methyl-2-bicyclo[2.2.1]hept-5-enyl]ethanone
PubChem CID11781263
Molecular FormulaC16H18O3S
Molecular Weight290.38 g/mol
Exact Mass290.10
IUPAC Name2-(benzenesulfonyl)-1-[(1R,2R,3S,4S)-3-methyl-2-bicyclo[2.2.1]hept-5-enyl]ethanone
SMILESC[C@@H]1[C@@H](C(=O)CS(=O)(=O)c2ccccc2)[C@H]2C=C[C@@H]1C2
InChIInChI=1S/C16H18O3S/c1-11-12-7-8-13(9-12)16(11)15(17)10-20(18,19)14-5-3-2-4-6-14/h2-8,11-13,16H,9-10H2,1H3/t11-,12+,13-,16+/m0/s1
InChIKeyBJQKGTQTMYZXEZ-RSUWNVLCSA-N
XLogP2.49
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.38
LogP ≤ 52.49
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 2-(benzenesulfonyl)-1-[(1R,2R,3S,4S)-3-methyl-2-bicyclo[2.2.1]hept-5-enyl]ethanone?
The IUPAC name of 2-(benzenesulfonyl)-1-[(1R,2R,3S,4S)-3-methyl-2-bicyclo[2.2.1]hept-5-enyl]ethanone (CID 11781263) is 2-(benzenesulfonyl)-1-[(1R,2R,3S,4S)-3-methyl-2-bicyclo[2.2.1]hept-5-enyl]ethanone.
What is the SMILES notation for 2-(benzenesulfonyl)-1-[(1R,2R,3S,4S)-3-methyl-2-bicyclo[2.2.1]hept-5-enyl]ethanone?
The canonical SMILES for 2-(benzenesulfonyl)-1-[(1R,2R,3S,4S)-3-methyl-2-bicyclo[2.2.1]hept-5-enyl]ethanone is C[C@@H]1[C@@H](C(=O)CS(=O)(=O)c2ccccc2)[C@H]2C=C[C@@H]1C2.
What is the InChIKey of 2-(benzenesulfonyl)-1-[(1R,2R,3S,4S)-3-methyl-2-bicyclo[2.2.1]hept-5-enyl]ethanone?
The InChIKey is BJQKGTQTMYZXEZ-RSUWNVLCSA-N. The full InChI is InChI=1S/C16H18O3S/c1-11-12-7-8-13(9-12)16(11)15(17)10-20(18,19)14-5-3-2-4-6-14/h2-8,11-13,16H,9-10H2,1H3/t11-,12+,13-,16+/m0/s1.
What are the key properties of 2-(benzenesulfonyl)-1-[(1R,2R,3S,4S)-3-methyl-2-bicyclo[2.2.1]hept-5-enyl]ethanone?
2-(benzenesulfonyl)-1-[(1R,2R,3S,4S)-3-methyl-2-bicyclo[2.2.1]hept-5-enyl]ethanone has a molecular weight of 290.38 g/mol, XLogP of 2.49, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzenesulfonyl)-1-[(1R,2R,3S,4S)-3-methyl-2-bicyclo[2.2.1]hept-5-enyl]ethanone is sourced from PubChem (CID 11781263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).