9,9-bis(benzenesulfonyl)tricyclo[4.2.2.02,5]deca-3,7-diene

C22H20O4S2 — CID 134117089

IUPAC9,9-bis(benzenesulfonyl)tricyclo[4.2.2.02,5]deca-3,7-diene
SMILESO=S(=O)(c1ccccc1)C1(S(=O)(=O)c2ccccc2)CC2C=CC1C1C=CC21
InChIInChI=1S/C22H20O4S2/c23-27(24,17-7-3-1-4-8-17)22(28(25,26)18-9-5-2-6-10-18)15-16-11-14-21(22)20-13-12-19(16)20/h1-14,16,19-21H,15H2
InChIKeyFVEHSFSSYYUJRJ-UHFFFAOYSA-N
MW412.53 g/mol
LogP3.64
Rot. Bonds4

About 9,9-bis(benzenesulfonyl)tricyclo[4.2.2.02,5]deca-3,7-diene

9,9-bis(benzenesulfonyl)tricyclo[4.2.2.02,5]deca-3,7-diene (PubChem CID 134117089) has the molecular formula C22H20O4S2 and a molecular weight of 412.53 g/mol. Its IUPAC name is 9,9-bis(benzenesulfonyl)tricyclo[4.2.2.02,5]deca-3,7-diene.

Molecular Properties

Compound Name9,9-bis(benzenesulfonyl)tricyclo[4.2.2.02,5]deca-3,7-diene
PubChem CID134117089
Molecular FormulaC22H20O4S2
Molecular Weight412.53 g/mol
Exact Mass412.08
IUPAC Name9,9-bis(benzenesulfonyl)tricyclo[4.2.2.02,5]deca-3,7-diene
SMILESO=S(=O)(c1ccccc1)C1(S(=O)(=O)c2ccccc2)CC2C=CC1C1C=CC21
InChIInChI=1S/C22H20O4S2/c23-27(24,17-7-3-1-4-8-17)22(28(25,26)18-9-5-2-6-10-18)15-16-11-14-21(22)20-13-12-19(16)20/h1-14,16,19-21H,15H2
InChIKeyFVEHSFSSYYUJRJ-UHFFFAOYSA-N
XLogP3.64
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.53
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 9,9-bis(benzenesulfonyl)tricyclo[4.2.2.02,5]deca-3,7-diene 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-(benzenesulfonyl)-2-(difluoromethyl)cyclopropyl]sulfonylbenzene
CID 122208595
(NE)-N-[6,6-bis(benzenesulfonyl)-2-bicyclo[2.2.1]heptanylidene]hydroxylamine
CID 135067019
[(2R)-1-(benzenesulfonyl)-2-(3,3-dimethylbut-1-ynyl)cyclopropyl]sulfonylbenzene
CID 102328450
(1S,4S,6R)-1-(benzenesulfonyl)-6-fluorobicyclo[2.2.1]hept-2-ene
CID 134986321
1-(benzenesulfonyl)bicyclo[2.1.0]pentane
CID 15737679
[(1R)-2,2-dimethylcyclopropyl]sulfonylbenzene
CID 95562608
(1S,5R)-3-(benzenesulfonyl)-3-phenyl-6-oxabicyclo[3.1.0]hexane
CID 10870308
3,3-bis(benzenesulfonyl)-4-ethenyloxane
CID 10982074
(1S,2S,5R,6R)-1,2-bis(benzenesulfonyl)tricyclo[4.2.0.02,5]octane
CID 11090383
[1-(benzenesulfonyl)cyclopentyl]sulfonylbenzene
CID 1380165
[(1R,2R)-2-(benzenesulfonyl)-1,2-dimethylcyclopropyl]sulfonylbenzene
CID 102329624
1-(benzenesulfonyl)cyclopropan-1-ol
CID 24799052

Frequently Asked Questions

What is the IUPAC name of 9,9-bis(benzenesulfonyl)tricyclo[4.2.2.02,5]deca-3,7-diene?
The IUPAC name of 9,9-bis(benzenesulfonyl)tricyclo[4.2.2.02,5]deca-3,7-diene (CID 134117089) is 9,9-bis(benzenesulfonyl)tricyclo[4.2.2.02,5]deca-3,7-diene.
What is the SMILES notation for 9,9-bis(benzenesulfonyl)tricyclo[4.2.2.02,5]deca-3,7-diene?
The canonical SMILES for 9,9-bis(benzenesulfonyl)tricyclo[4.2.2.02,5]deca-3,7-diene is O=S(=O)(c1ccccc1)C1(S(=O)(=O)c2ccccc2)CC2C=CC1C1C=CC21.
What is the InChIKey of 9,9-bis(benzenesulfonyl)tricyclo[4.2.2.02,5]deca-3,7-diene?
The InChIKey is FVEHSFSSYYUJRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20O4S2/c23-27(24,17-7-3-1-4-8-17)22(28(25,26)18-9-5-2-6-10-18)15-16-11-14-21(22)20-13-12-19(16)20/h1-14,16,19-21H,15H2.
What are the key properties of 9,9-bis(benzenesulfonyl)tricyclo[4.2.2.02,5]deca-3,7-diene?
9,9-bis(benzenesulfonyl)tricyclo[4.2.2.02,5]deca-3,7-diene has a molecular weight of 412.53 g/mol, XLogP of 3.64, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9,9-bis(benzenesulfonyl)tricyclo[4.2.2.02,5]deca-3,7-diene is sourced from PubChem (CID 134117089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).