9-(4-methylphenyl)sulfonyl-1,8,10-triphenyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene

C35H26O3S — CID 73066023

IUPAC9-(4-methylphenyl)sulfonyl-1,8,10-triphenyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene
SMILESCc1ccc(S(=O)(=O)C2=C(c3ccccc3)C3(c4ccccc4)OC2(c2ccccc2)c2ccccc23)cc1
InChIInChI=1S/C35H26O3S/c1-25-21-23-29(24-22-25)39(36,37)33-32(26-13-5-2-6-14-26)34(27-15-7-3-8-16-27)30-19-11-12-20-31(30)35(33,38-34)28-17-9-4-10-18-28/h2-24H,1H3
InChIKeyRQHFBIIVFQIEHQ-UHFFFAOYSA-N
MW526.66 g/mol
LogP7.41
Rot. Bonds5

About 9-(4-methylphenyl)sulfonyl-1,8,10-triphenyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene

9-(4-methylphenyl)sulfonyl-1,8,10-triphenyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene (PubChem CID 73066023) has the molecular formula C35H26O3S and a molecular weight of 526.66 g/mol. Its IUPAC name is 9-(4-methylphenyl)sulfonyl-1,8,10-triphenyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene.

Molecular Properties

Compound Name9-(4-methylphenyl)sulfonyl-1,8,10-triphenyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene
PubChem CID73066023
Molecular FormulaC35H26O3S
Molecular Weight526.66 g/mol
Exact Mass526.16
IUPAC Name9-(4-methylphenyl)sulfonyl-1,8,10-triphenyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene
SMILESCc1ccc(S(=O)(=O)C2=C(c3ccccc3)C3(c4ccccc4)OC2(c2ccccc2)c2ccccc23)cc1
InChIInChI=1S/C35H26O3S/c1-25-21-23-29(24-22-25)39(36,37)33-32(26-13-5-2-6-14-26)34(27-15-7-3-8-16-27)30-19-11-12-20-31(30)35(33,38-34)28-17-9-4-10-18-28/h2-24H,1H3
InChIKeyRQHFBIIVFQIEHQ-UHFFFAOYSA-N
XLogP7.41
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.66
LogP ≤ 57.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 9-(4-methylphenyl)sulfonyl-1,8,10-triphenyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene?
The IUPAC name of 9-(4-methylphenyl)sulfonyl-1,8,10-triphenyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene (CID 73066023) is 9-(4-methylphenyl)sulfonyl-1,8,10-triphenyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene.
What is the SMILES notation for 9-(4-methylphenyl)sulfonyl-1,8,10-triphenyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene?
The canonical SMILES for 9-(4-methylphenyl)sulfonyl-1,8,10-triphenyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene is Cc1ccc(S(=O)(=O)C2=C(c3ccccc3)C3(c4ccccc4)OC2(c2ccccc2)c2ccccc23)cc1.
What is the InChIKey of 9-(4-methylphenyl)sulfonyl-1,8,10-triphenyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene?
The InChIKey is RQHFBIIVFQIEHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H26O3S/c1-25-21-23-29(24-22-25)39(36,37)33-32(26-13-5-2-6-14-26)34(27-15-7-3-8-16-27)30-19-11-12-20-31(30)35(33,38-34)28-17-9-4-10-18-28/h2-24H,1H3.
What are the key properties of 9-(4-methylphenyl)sulfonyl-1,8,10-triphenyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene?
9-(4-methylphenyl)sulfonyl-1,8,10-triphenyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene has a molecular weight of 526.66 g/mol, XLogP of 7.41, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(4-methylphenyl)sulfonyl-1,8,10-triphenyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene is sourced from PubChem (CID 73066023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).