(1S,2S,5R,6R)-1,2-bis(benzenesulfonyl)tricyclo[4.2.0.02,5]octane

C20H20O4S2 — CID 11090383

IUPAC(1S,2S,5R,6R)-1,2-bis(benzenesulfonyl)tricyclo[4.2.0.02,5]octane
SMILESO=S(=O)(c1ccccc1)[C@@]12CC[C@@H]1[C@H]1CC[C@]12S(=O)(=O)c1ccccc1
InChIInChI=1S/C20H20O4S2/c21-25(22,15-7-3-1-4-8-15)19-13-11-17(19)18-12-14-20(18,19)26(23,24)16-9-5-2-6-10-16/h1-10,17-18H,11-14H2/t17-,18-,19+,20+/m1/s1
InChIKeyCTMHXDMPCJRNGA-ZRNYENFQSA-N
MW388.51 g/mol
LogP3.25
Rot. Bonds4

About (1S,2S,5R,6R)-1,2-bis(benzenesulfonyl)tricyclo[4.2.0.02,5]octane

(1S,2S,5R,6R)-1,2-bis(benzenesulfonyl)tricyclo[4.2.0.02,5]octane (PubChem CID 11090383) has the molecular formula C20H20O4S2 and a molecular weight of 388.51 g/mol. Its IUPAC name is (1S,2S,5R,6R)-1,2-bis(benzenesulfonyl)tricyclo[4.2.0.02,5]octane.

Molecular Properties

Compound Name(1S,2S,5R,6R)-1,2-bis(benzenesulfonyl)tricyclo[4.2.0.02,5]octane
PubChem CID11090383
Molecular FormulaC20H20O4S2
Molecular Weight388.51 g/mol
Exact Mass388.08
IUPAC Name(1S,2S,5R,6R)-1,2-bis(benzenesulfonyl)tricyclo[4.2.0.02,5]octane
SMILESO=S(=O)(c1ccccc1)[C@@]12CC[C@@H]1[C@H]1CC[C@]12S(=O)(=O)c1ccccc1
InChIInChI=1S/C20H20O4S2/c21-25(22,15-7-3-1-4-8-15)19-13-11-17(19)18-12-14-20(18,19)26(23,24)16-9-5-2-6-10-16/h1-10,17-18H,11-14H2/t17-,18-,19+,20+/m1/s1
InChIKeyCTMHXDMPCJRNGA-ZRNYENFQSA-N
XLogP3.25
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.51
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(benzenesulfonyl)cyclopropan-1-ol
CID 24799052
1-(benzenesulfonyl)bicyclo[2.1.0]pentane
CID 15737679
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CID 1380165
(1R,2R,3R)-3-(benzenesulfonyl)-2-methylbicyclo[1.1.0]butane-1-carboxylic acid
CID 14320205
1-[1-(benzenesulfonyl)cyclobutyl]ethanone
CID 115042670
(1-ethylcyclopropyl)sulfonylbenzene
CID 70894852
[(1R,2R)-2-(benzenesulfonyl)-1,2-dimethylcyclopropyl]sulfonylbenzene
CID 102329624
(1-ethenylcyclobutyl)sulfonylbenzene
CID 13446884
(2S,6R)-1-(benzenesulfonyl)-7-phenyltricyclo[4.1.0.02,7]heptane
CID 23726952
1-(benzenesulfonyl)-3-methylbicyclo[1.1.1]pentane
CID 45097762
(1S,5S,6R)-6-(benzenesulfonyl)-2-oxobicyclo[3.1.0]hexane-6-carbonitrile
CID 15420809
[1-(benzenesulfonyl)-2-(difluoromethyl)cyclopropyl]sulfonylbenzene
CID 122208595

Frequently Asked Questions

What is the IUPAC name of (1S,2S,5R,6R)-1,2-bis(benzenesulfonyl)tricyclo[4.2.0.02,5]octane?
The IUPAC name of (1S,2S,5R,6R)-1,2-bis(benzenesulfonyl)tricyclo[4.2.0.02,5]octane (CID 11090383) is (1S,2S,5R,6R)-1,2-bis(benzenesulfonyl)tricyclo[4.2.0.02,5]octane.
What is the SMILES notation for (1S,2S,5R,6R)-1,2-bis(benzenesulfonyl)tricyclo[4.2.0.02,5]octane?
The canonical SMILES for (1S,2S,5R,6R)-1,2-bis(benzenesulfonyl)tricyclo[4.2.0.02,5]octane is O=S(=O)(c1ccccc1)[C@@]12CC[C@@H]1[C@H]1CC[C@]12S(=O)(=O)c1ccccc1.
What is the InChIKey of (1S,2S,5R,6R)-1,2-bis(benzenesulfonyl)tricyclo[4.2.0.02,5]octane?
The InChIKey is CTMHXDMPCJRNGA-ZRNYENFQSA-N. The full InChI is InChI=1S/C20H20O4S2/c21-25(22,15-7-3-1-4-8-15)19-13-11-17(19)18-12-14-20(18,19)26(23,24)16-9-5-2-6-10-16/h1-10,17-18H,11-14H2/t17-,18-,19+,20+/m1/s1.
What are the key properties of (1S,2S,5R,6R)-1,2-bis(benzenesulfonyl)tricyclo[4.2.0.02,5]octane?
(1S,2S,5R,6R)-1,2-bis(benzenesulfonyl)tricyclo[4.2.0.02,5]octane has a molecular weight of 388.51 g/mol, XLogP of 3.25, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,5R,6R)-1,2-bis(benzenesulfonyl)tricyclo[4.2.0.02,5]octane is sourced from PubChem (CID 11090383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).