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

C35H26O3S — CID 11699339

IUPAC(1R,8S)-9-(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)[C@]3(c4ccccc4)O[C@@]2(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/t34-,35+/m1/s1
InChIKeyRQHFBIIVFQIEHQ-GPOMZPHUSA-N
MW526.66 g/mol
LogP7.41
Rot. Bonds5

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

(1R,8S)-9-(4-methylphenyl)sulfonyl-1,8,10-triphenyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene (PubChem CID 11699339) has the molecular formula C35H26O3S and a molecular weight of 526.66 g/mol. Its IUPAC name is (1R,8S)-9-(4-methylphenyl)sulfonyl-1,8,10-triphenyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene.

Molecular Properties

Compound Name(1R,8S)-9-(4-methylphenyl)sulfonyl-1,8,10-triphenyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene
PubChem CID11699339
Molecular FormulaC35H26O3S
Molecular Weight526.66 g/mol
Exact Mass526.16
IUPAC Name(1R,8S)-9-(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)[C@]3(c4ccccc4)O[C@@]2(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/t34-,35+/m1/s1
InChIKeyRQHFBIIVFQIEHQ-GPOMZPHUSA-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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Related Compounds

1-methyl-4-(4-phenylphenyl)sulfonylbenzene
CID 2801718
1-methyl-4-[4-(4-phenylphenyl)sulfonylphenyl]benzene
CID 58526721
1-methyl-4-(4-methylphenyl)benzene;1-methyl-4-(4-methylphenyl)sulfonylbenzene
CID 158182934
1-methyl-4-[4-[4-(4-methylphenyl)phenyl]sulfonylphenyl]benzene;1-methyl-4-[4-[4-[4-(4-methylphenyl)phenyl]sulfonylphenyl]phenyl]benzene;1-methyl-4-[4-(4-methylphenyl)sulfonylphenyl]benzene;1-methyl-4-[4-[4-(4-methylphenyl)sulfonylphenyl]phenyl]benzene
CID 161103806
ethyl (1S,8R)-1,8,10-triphenyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene-9-carboxylate
CID 40734136
azulene;4-methylbenzenesulfonic acid
CID 172756596
9,9-bis(4-methylphenyl)fluorene;methane;1-methyl-4-(4-methylphenyl)sulfonylbenzene
CID 162192450
2-(4-methylphenyl)sulfonyl-4-phenyl-1-[4-(4-phenylphenyl)phenyl]benzene
CID 102599504
2-(4-methylphenyl)sulfonyl-1,4-diphenylbenzene
CID 102599502
1,3-bis(benzenesulfonyl)-5-(4-methylphenyl)sulfonylbenzene
CID 147906437
1-(benzenesulfonyl)-2-(4-methylphenyl)sulfonylbenzene
CID 176904491
1-methyl-4-[4-(4-methylphenyl)sulfonylphenyl]sulfonylbenzene
CID 14008088

Frequently Asked Questions

What is the IUPAC name of (1R,8S)-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 (1R,8S)-9-(4-methylphenyl)sulfonyl-1,8,10-triphenyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene (CID 11699339) is (1R,8S)-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 (1R,8S)-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 (1R,8S)-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)[C@]3(c4ccccc4)O[C@@]2(c2ccccc2)c2ccccc23)cc1.
What is the InChIKey of (1R,8S)-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-GPOMZPHUSA-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/t34-,35+/m1/s1.
What are the key properties of (1R,8S)-9-(4-methylphenyl)sulfonyl-1,8,10-triphenyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene?
(1R,8S)-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 (1R,8S)-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 11699339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).