(1R,5R,6S,9S,10R)-9,10-bis(benzenesulfonyl)tricyclo[4.2.2.01,5]dec-7-ene

C22H22O4S2 — CID 124525614

IUPAC(1R,5R,6S,9S,10R)-9,10-bis(benzenesulfonyl)tricyclo[4.2.2.01,5]dec-7-ene
SMILESO=S(=O)(c1ccccc1)[C@@H]1[C@H]2C=C[C@@]3(CCC[C@H]23)[C@@H]1S(=O)(=O)c1ccccc1
InChIInChI=1S/C22H22O4S2/c23-27(24,16-8-3-1-4-9-16)20-18-13-15-22(14-7-12-19(18)22)21(20)28(25,26)17-10-5-2-6-11-17/h1-6,8-11,13,15,18-21H,7,12,14H2/t18-,19+,20+,21+,22+/m0/s1
InChIKeyNCEPVJVJJQQOIF-ZSYZGHEHSA-N
MW414.55 g/mol
LogP3.66
Rot. Bonds4

About (1R,5R,6S,9S,10R)-9,10-bis(benzenesulfonyl)tricyclo[4.2.2.01,5]dec-7-ene

(1R,5R,6S,9S,10R)-9,10-bis(benzenesulfonyl)tricyclo[4.2.2.01,5]dec-7-ene (PubChem CID 124525614) has the molecular formula C22H22O4S2 and a molecular weight of 414.55 g/mol. Its IUPAC name is (1R,5R,6S,9S,10R)-9,10-bis(benzenesulfonyl)tricyclo[4.2.2.01,5]dec-7-ene.

Molecular Properties

Compound Name(1R,5R,6S,9S,10R)-9,10-bis(benzenesulfonyl)tricyclo[4.2.2.01,5]dec-7-ene
PubChem CID124525614
Molecular FormulaC22H22O4S2
Molecular Weight414.55 g/mol
Exact Mass414.10
IUPAC Name(1R,5R,6S,9S,10R)-9,10-bis(benzenesulfonyl)tricyclo[4.2.2.01,5]dec-7-ene
SMILESO=S(=O)(c1ccccc1)[C@@H]1[C@H]2C=C[C@@]3(CCC[C@H]23)[C@@H]1S(=O)(=O)c1ccccc1
InChIInChI=1S/C22H22O4S2/c23-27(24,16-8-3-1-4-9-16)20-18-13-15-22(14-7-12-19(18)22)21(20)28(25,26)17-10-5-2-6-11-17/h1-6,8-11,13,15,18-21H,7,12,14H2/t18-,19+,20+,21+,22+/m0/s1
InChIKeyNCEPVJVJJQQOIF-ZSYZGHEHSA-N
XLogP3.66
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.55
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1R,5R,6S,9S,10R)-9,10-bis(benzenesulfonyl)tricyclo[4.2.2.01,5]dec-7-ene with MolForge

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Related Compounds

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CID 4585569
CID 15091933
CID 15091933
(1S,2S,5R,6R)-1,2-bis(benzenesulfonyl)tricyclo[4.2.0.02,5]octane
CID 11090383
(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
(1'R,3'R,6'S,8'S,9'S,10'R)-9',10'-bis(benzenesulfonyl)spiro[cyclopropane-1,11'-tetracyclo[6.2.1.13,6.02,7]dodeca-2(7),4-diene]
CID 15091932
(1S,2R,3R)-1-amino-2-(benzenesulfonyl)-3-phenylcyclopropane-1-carboxylic acid
CID 124745129
(1R,7S,9R)-9-(benzenesulfonyl)bicyclo[5.2.0]nonan-1-ol
CID 10934846
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CID 102011149
(3-fluorocyclohexyl)sulfonylbenzene
CID 66796259
cis-(1S,2R)-2-(benzenesulfonyl)cyclohexan-1-ol
CID 11746739
[(1S)-2,2-dimethyl-6-methylidenecyclohexyl]sulfonylbenzene
CID 101227457
3-(benzenesulfonyl)spiro[3H-furan-2,2'-8-azabicyclo[3.2.1]octane]
CID 142879912

Frequently Asked Questions

What is the IUPAC name of (1R,5R,6S,9S,10R)-9,10-bis(benzenesulfonyl)tricyclo[4.2.2.01,5]dec-7-ene?
The IUPAC name of (1R,5R,6S,9S,10R)-9,10-bis(benzenesulfonyl)tricyclo[4.2.2.01,5]dec-7-ene (CID 124525614) is (1R,5R,6S,9S,10R)-9,10-bis(benzenesulfonyl)tricyclo[4.2.2.01,5]dec-7-ene.
What is the SMILES notation for (1R,5R,6S,9S,10R)-9,10-bis(benzenesulfonyl)tricyclo[4.2.2.01,5]dec-7-ene?
The canonical SMILES for (1R,5R,6S,9S,10R)-9,10-bis(benzenesulfonyl)tricyclo[4.2.2.01,5]dec-7-ene is O=S(=O)(c1ccccc1)[C@@H]1[C@H]2C=C[C@@]3(CCC[C@H]23)[C@@H]1S(=O)(=O)c1ccccc1.
What is the InChIKey of (1R,5R,6S,9S,10R)-9,10-bis(benzenesulfonyl)tricyclo[4.2.2.01,5]dec-7-ene?
The InChIKey is NCEPVJVJJQQOIF-ZSYZGHEHSA-N. The full InChI is InChI=1S/C22H22O4S2/c23-27(24,16-8-3-1-4-9-16)20-18-13-15-22(14-7-12-19(18)22)21(20)28(25,26)17-10-5-2-6-11-17/h1-6,8-11,13,15,18-21H,7,12,14H2/t18-,19+,20+,21+,22+/m0/s1.
What are the key properties of (1R,5R,6S,9S,10R)-9,10-bis(benzenesulfonyl)tricyclo[4.2.2.01,5]dec-7-ene?
(1R,5R,6S,9S,10R)-9,10-bis(benzenesulfonyl)tricyclo[4.2.2.01,5]dec-7-ene has a molecular weight of 414.55 g/mol, XLogP of 3.66, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5R,6S,9S,10R)-9,10-bis(benzenesulfonyl)tricyclo[4.2.2.01,5]dec-7-ene is sourced from PubChem (CID 124525614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).