9,10-bis(benzenesulfonyl)-11-thiatricyclo[6.2.1.02,7]undeca-2,4,6-triene

C22H18O4S3 — CID 102257079

IUPAC9,10-bis(benzenesulfonyl)-11-thiatricyclo[6.2.1.02,7]undeca-2,4,6-triene
SMILESO=S(=O)(c1ccccc1)C1C2SC(c3ccccc32)C1S(=O)(=O)c1ccccc1
InChIInChI=1S/C22H18O4S3/c23-28(24,15-9-3-1-4-10-15)21-19-17-13-7-8-14-18(17)20(27-19)22(21)29(25,26)16-11-5-2-6-12-16/h1-14,19-22H
InChIKeyVRILOYXRZKFXLI-UHFFFAOYSA-N
MW442.58 g/mol
LogP4.21
Rot. Bonds4

About 9,10-bis(benzenesulfonyl)-11-thiatricyclo[6.2.1.02,7]undeca-2,4,6-triene

9,10-bis(benzenesulfonyl)-11-thiatricyclo[6.2.1.02,7]undeca-2,4,6-triene (PubChem CID 102257079) has the molecular formula C22H18O4S3 and a molecular weight of 442.58 g/mol. Its IUPAC name is 9,10-bis(benzenesulfonyl)-11-thiatricyclo[6.2.1.02,7]undeca-2,4,6-triene.

Molecular Properties

Compound Name9,10-bis(benzenesulfonyl)-11-thiatricyclo[6.2.1.02,7]undeca-2,4,6-triene
PubChem CID102257079
Molecular FormulaC22H18O4S3
Molecular Weight442.58 g/mol
Exact Mass442.04
IUPAC Name9,10-bis(benzenesulfonyl)-11-thiatricyclo[6.2.1.02,7]undeca-2,4,6-triene
SMILESO=S(=O)(c1ccccc1)C1C2SC(c3ccccc32)C1S(=O)(=O)c1ccccc1
InChIInChI=1S/C22H18O4S3/c23-28(24,15-9-3-1-4-10-15)21-19-17-13-7-8-14-18(17)20(27-19)22(21)29(25,26)16-11-5-2-6-12-16/h1-14,19-22H
InChIKeyVRILOYXRZKFXLI-UHFFFAOYSA-N
XLogP4.21
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.58
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

9-(benzenesulfonyl)-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene
CID 74340992
6,7-bis(benzenesulfonyl)-3-oxatricyclo[3.2.1.02,4]octane
CID 14470256
2-(benzenesulfonyl)-2H-azirine
CID 149051193
[(1R,2S,3R)-2-(benzenesulfonyl)-3-phenylcyclopropyl]methanol
CID 99722754
[(1S,2R,3R)-2-(benzenesulfonyl)-3-phenylcyclopropyl]methanamine
CID 124746264
(1R,2S,3R,4S,6S,7R,8R,9S,10R,11S)-10,11-bis(benzenesulfonyl)hexacyclo[7.2.1.02,4.02,8.03,7.06,8]dodecane
CID 125034103
(1R)-1-[(1S,2R,3S)-2-(benzenesulfonyl)-3-propan-2-ylcyclopropyl]ethanol
CID 73294051
(1R)-1-[(1R,2R,3S)-2-(benzenesulfonyl)-3-methylcyclopropyl]ethanol
CID 73294054
7-(benzenesulfonyl)-6,6-dibromobicyclo[3.1.1]heptane
CID 4585569
(2S,3R)-2-(benzenesulfonyl)-3-methoxybicyclo[2.2.2]octane
CID 102011149
[(1S,2R,3S)-2-(benzenesulfonyl)-3-phenylcyclopropyl]-phenylmethanone
CID 15419338
cis-(1S,2R)-2-(benzenesulfonyl)cyclopropan-1-amine
CID 99999285

Frequently Asked Questions

What is the IUPAC name of 9,10-bis(benzenesulfonyl)-11-thiatricyclo[6.2.1.02,7]undeca-2,4,6-triene?
The IUPAC name of 9,10-bis(benzenesulfonyl)-11-thiatricyclo[6.2.1.02,7]undeca-2,4,6-triene (CID 102257079) is 9,10-bis(benzenesulfonyl)-11-thiatricyclo[6.2.1.02,7]undeca-2,4,6-triene.
What is the SMILES notation for 9,10-bis(benzenesulfonyl)-11-thiatricyclo[6.2.1.02,7]undeca-2,4,6-triene?
The canonical SMILES for 9,10-bis(benzenesulfonyl)-11-thiatricyclo[6.2.1.02,7]undeca-2,4,6-triene is O=S(=O)(c1ccccc1)C1C2SC(c3ccccc32)C1S(=O)(=O)c1ccccc1.
What is the InChIKey of 9,10-bis(benzenesulfonyl)-11-thiatricyclo[6.2.1.02,7]undeca-2,4,6-triene?
The InChIKey is VRILOYXRZKFXLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18O4S3/c23-28(24,15-9-3-1-4-10-15)21-19-17-13-7-8-14-18(17)20(27-19)22(21)29(25,26)16-11-5-2-6-12-16/h1-14,19-22H.
What are the key properties of 9,10-bis(benzenesulfonyl)-11-thiatricyclo[6.2.1.02,7]undeca-2,4,6-triene?
9,10-bis(benzenesulfonyl)-11-thiatricyclo[6.2.1.02,7]undeca-2,4,6-triene has a molecular weight of 442.58 g/mol, XLogP of 4.21, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9,10-bis(benzenesulfonyl)-11-thiatricyclo[6.2.1.02,7]undeca-2,4,6-triene is sourced from PubChem (CID 102257079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).