4-methylsulfonylpentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15(20),16-octaene

C21H18O2S — CID 71100786

IUPAC4-methylsulfonylpentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15(20),16-octaene
SMILESCS(=O)(=O)c1ccc2c(c1)C1C3=C(CCC=C3)C2c2ccccc21
InChIInChI=1S/C21H18O2S/c1-24(22,23)13-10-11-18-19(12-13)21-16-8-4-2-6-14(16)20(18)15-7-3-5-9-17(15)21/h2,4-6,8-12,20-21H,3,7H2,1H3
InChIKeyHXKVCEWROZRWLA-UHFFFAOYSA-N
MW334.44 g/mol
LogP4.33
Rot. Bonds1

About 4-methylsulfonylpentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15(20),16-octaene

4-methylsulfonylpentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15(20),16-octaene (PubChem CID 71100786) has the molecular formula C21H18O2S and a molecular weight of 334.44 g/mol. Its IUPAC name is 4-methylsulfonylpentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15(20),16-octaene.

Molecular Properties

Compound Name4-methylsulfonylpentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15(20),16-octaene
PubChem CID71100786
Molecular FormulaC21H18O2S
Molecular Weight334.44 g/mol
Exact Mass334.10
IUPAC Name4-methylsulfonylpentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15(20),16-octaene
SMILESCS(=O)(=O)c1ccc2c(c1)C1C3=C(CCC=C3)C2c2ccccc21
InChIInChI=1S/C21H18O2S/c1-24(22,23)13-10-11-18-19(12-13)21-16-8-4-2-6-14(16)20(18)15-7-3-5-9-17(15)21/h2,4-6,8-12,20-21H,3,7H2,1H3
InChIKeyHXKVCEWROZRWLA-UHFFFAOYSA-N
XLogP4.33
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.44
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-methylsulfonylpentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15(20),16-octaene?
The IUPAC name of 4-methylsulfonylpentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15(20),16-octaene (CID 71100786) is 4-methylsulfonylpentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15(20),16-octaene.
What is the SMILES notation for 4-methylsulfonylpentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15(20),16-octaene?
The canonical SMILES for 4-methylsulfonylpentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15(20),16-octaene is CS(=O)(=O)c1ccc2c(c1)C1C3=C(CCC=C3)C2c2ccccc21.
What is the InChIKey of 4-methylsulfonylpentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15(20),16-octaene?
The InChIKey is HXKVCEWROZRWLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18O2S/c1-24(22,23)13-10-11-18-19(12-13)21-16-8-4-2-6-14(16)20(18)15-7-3-5-9-17(15)21/h2,4-6,8-12,20-21H,3,7H2,1H3.
What are the key properties of 4-methylsulfonylpentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15(20),16-octaene?
4-methylsulfonylpentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15(20),16-octaene has a molecular weight of 334.44 g/mol, XLogP of 4.33, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfonylpentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15(20),16-octaene is sourced from PubChem (CID 71100786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).