9-(benzenesulfonyl)-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene

C16H14O3S — CID 74340992

IUPAC9-(benzenesulfonyl)-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene
SMILESO=S(=O)(c1ccccc1)C1CC2OC1c1ccccc12
InChIInChI=1S/C16H14O3S/c17-20(18,11-6-2-1-3-7-11)15-10-14-12-8-4-5-9-13(12)16(15)19-14/h1-9,14-16H,10H2
InChIKeyNCTCUCGMZBVMJB-UHFFFAOYSA-N
MW286.35 g/mol
LogP3.05
Rot. Bonds2

About 9-(benzenesulfonyl)-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene

9-(benzenesulfonyl)-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene (PubChem CID 74340992) has the molecular formula C16H14O3S and a molecular weight of 286.35 g/mol. Its IUPAC name is 9-(benzenesulfonyl)-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene.

Molecular Properties

Compound Name9-(benzenesulfonyl)-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene
PubChem CID74340992
Molecular FormulaC16H14O3S
Molecular Weight286.35 g/mol
Exact Mass286.07
IUPAC Name9-(benzenesulfonyl)-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene
SMILESO=S(=O)(c1ccccc1)C1CC2OC1c1ccccc12
InChIInChI=1S/C16H14O3S/c17-20(18,11-6-2-1-3-7-11)15-10-14-12-8-4-5-9-13(12)16(15)19-14/h1-9,14-16H,10H2
InChIKeyNCTCUCGMZBVMJB-UHFFFAOYSA-N
XLogP3.05
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.35
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(2R,3S,5S)-3-(benzenesulfonyl)-2-(2,4-dimethoxyphenyl)-5-phenyloxolane
CID 100944584
cis-(1S,2R)-2-(benzenesulfonyl)cyclopropan-1-amine
CID 99999285
trans-(1R,2R)-2-(benzenesulfonyl)cyclopropane-1-carbaldehyde
CID 99999364
cis-(1S,2R)-2-(benzenesulfonyl)cyclohexan-1-ol
CID 11746739
[(2S,4R,5R)-4-(benzenesulfonyl)-5-thiophen-2-yloxolan-2-yl]methanol
CID 11393172
6,7-bis(benzenesulfonyl)-3-oxatricyclo[3.2.1.02,4]octane
CID 14470256
3-(benzenesulfonyl)-4-bromooxolane
CID 12543461
1-[2-(benzenesulfonyl)cyclopropyl]ethanone
CID 24975351
9,10-bis(benzenesulfonyl)-11-thiatricyclo[6.2.1.02,7]undeca-2,4,6-triene
CID 102257079
4-(benzenesulfonyl)-6-methyloxan-3-ol
CID 101176023
[2-(benzenesulfonyl)cyclopropyl]benzene;carbon monoxide;chromium
CID 11728948
(3-methylcyclohexa-2,4-dien-1-yl)sulfonylbenzene
CID 142036993

Frequently Asked Questions

What is the IUPAC name of 9-(benzenesulfonyl)-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene?
The IUPAC name of 9-(benzenesulfonyl)-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene (CID 74340992) is 9-(benzenesulfonyl)-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene.
What is the SMILES notation for 9-(benzenesulfonyl)-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene?
The canonical SMILES for 9-(benzenesulfonyl)-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene is O=S(=O)(c1ccccc1)C1CC2OC1c1ccccc12.
What is the InChIKey of 9-(benzenesulfonyl)-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene?
The InChIKey is NCTCUCGMZBVMJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14O3S/c17-20(18,11-6-2-1-3-7-11)15-10-14-12-8-4-5-9-13(12)16(15)19-14/h1-9,14-16H,10H2.
What are the key properties of 9-(benzenesulfonyl)-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene?
9-(benzenesulfonyl)-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene has a molecular weight of 286.35 g/mol, XLogP of 3.05, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(benzenesulfonyl)-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene is sourced from PubChem (CID 74340992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).