(1R,3R,4S,6S,8R)-4-(benzenesulfonyl)tetracyclo[6.2.1.13,6.02,7]dodec-2(7)-ene

C18H20O2S — CID 98557719

IUPAC(1R,3R,4S,6S,8R)-4-(benzenesulfonyl)tetracyclo[6.2.1.13,6.02,7]dodec-2(7)-ene
SMILESO=S(=O)(c1ccccc1)[C@H]1C[C@@H]2C[C@@H]1C1=C2[C@@H]2CC[C@@H]1C2
InChIInChI=1S/C18H20O2S/c19-21(20,14-4-2-1-3-5-14)16-10-13-9-15(16)18-12-7-6-11(8-12)17(13)18/h1-5,11-13,15-16H,6-10H2/t11-,12-,13+,15+,16+/m1/s1
InChIKeyKESSVIVBPRHJMV-KLUNEYRZSA-N
MW300.42 g/mol
LogP3.60
Rot. Bonds2

About (1R,3R,4S,6S,8R)-4-(benzenesulfonyl)tetracyclo[6.2.1.13,6.02,7]dodec-2(7)-ene

(1R,3R,4S,6S,8R)-4-(benzenesulfonyl)tetracyclo[6.2.1.13,6.02,7]dodec-2(7)-ene (PubChem CID 98557719) has the molecular formula C18H20O2S and a molecular weight of 300.42 g/mol. Its IUPAC name is (1R,3R,4S,6S,8R)-4-(benzenesulfonyl)tetracyclo[6.2.1.13,6.02,7]dodec-2(7)-ene.

Molecular Properties

Compound Name(1R,3R,4S,6S,8R)-4-(benzenesulfonyl)tetracyclo[6.2.1.13,6.02,7]dodec-2(7)-ene
PubChem CID98557719
Molecular FormulaC18H20O2S
Molecular Weight300.42 g/mol
Exact Mass300.12
IUPAC Name(1R,3R,4S,6S,8R)-4-(benzenesulfonyl)tetracyclo[6.2.1.13,6.02,7]dodec-2(7)-ene
SMILESO=S(=O)(c1ccccc1)[C@H]1C[C@@H]2C[C@@H]1C1=C2[C@@H]2CC[C@@H]1C2
InChIInChI=1S/C18H20O2S/c19-21(20,14-4-2-1-3-5-14)16-10-13-9-15(16)18-12-7-6-11(8-12)17(13)18/h1-5,11-13,15-16H,6-10H2/t11-,12-,13+,15+,16+/m1/s1
InChIKeyKESSVIVBPRHJMV-KLUNEYRZSA-N
XLogP3.60
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.42
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyclooctane_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

cis-(1S,2R)-2-(benzenesulfonyl)cyclopropan-1-amine
CID 99999285
[2-(benzenesulfonyl)cyclopropyl]benzene;carbon monoxide;chromium
CID 11728948
(1S,3S,4R,6R,8S)-4-[(S)-phenylsulfinyl]tetracyclo[6.2.1.13,6.02,7]dodec-2(7)-ene
CID 124779593
4-(benzenesulfinyl)tetracyclo[6.2.1.13,6.02,7]dodec-2(7)-ene
CID 13024382
3-(benzenesulfonyl)-4-bromooxolane
CID 12543461
cis-(1S,2R)-2-(benzenesulfonyl)cyclohexan-1-ol
CID 11746739
trans-(1R,2R)-2-(benzenesulfonyl)cyclopropane-1-carbaldehyde
CID 99999364
(1R,2R,5R)-2-(benzenesulfonyl)-5-methylcyclohexan-1-ol
CID 164781537
(2-methylcyclopentyl)sulfonylbenzene
CID 14669547
[(1R,2R)-2-methylcyclohexyl]sulfonylbenzene
CID 102011157
2-(benzenesulfonyl)cyclohexan-1-amine
CID 62918222
2-(benzenesulfonyl)-4-(2-methylbutan-2-yl)cyclohexan-1-ol
CID 62916353

Frequently Asked Questions

What is the IUPAC name of (1R,3R,4S,6S,8R)-4-(benzenesulfonyl)tetracyclo[6.2.1.13,6.02,7]dodec-2(7)-ene?
The IUPAC name of (1R,3R,4S,6S,8R)-4-(benzenesulfonyl)tetracyclo[6.2.1.13,6.02,7]dodec-2(7)-ene (CID 98557719) is (1R,3R,4S,6S,8R)-4-(benzenesulfonyl)tetracyclo[6.2.1.13,6.02,7]dodec-2(7)-ene.
What is the SMILES notation for (1R,3R,4S,6S,8R)-4-(benzenesulfonyl)tetracyclo[6.2.1.13,6.02,7]dodec-2(7)-ene?
The canonical SMILES for (1R,3R,4S,6S,8R)-4-(benzenesulfonyl)tetracyclo[6.2.1.13,6.02,7]dodec-2(7)-ene is O=S(=O)(c1ccccc1)[C@H]1C[C@@H]2C[C@@H]1C1=C2[C@@H]2CC[C@@H]1C2.
What is the InChIKey of (1R,3R,4S,6S,8R)-4-(benzenesulfonyl)tetracyclo[6.2.1.13,6.02,7]dodec-2(7)-ene?
The InChIKey is KESSVIVBPRHJMV-KLUNEYRZSA-N. The full InChI is InChI=1S/C18H20O2S/c19-21(20,14-4-2-1-3-5-14)16-10-13-9-15(16)18-12-7-6-11(8-12)17(13)18/h1-5,11-13,15-16H,6-10H2/t11-,12-,13+,15+,16+/m1/s1.
What are the key properties of (1R,3R,4S,6S,8R)-4-(benzenesulfonyl)tetracyclo[6.2.1.13,6.02,7]dodec-2(7)-ene?
(1R,3R,4S,6S,8R)-4-(benzenesulfonyl)tetracyclo[6.2.1.13,6.02,7]dodec-2(7)-ene has a molecular weight of 300.42 g/mol, XLogP of 3.60, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R,4S,6S,8R)-4-(benzenesulfonyl)tetracyclo[6.2.1.13,6.02,7]dodec-2(7)-ene is sourced from PubChem (CID 98557719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).