9-(4-fluorophenyl)-6,6-dimethyl-2-(4-methylphenyl)sulfonyl-1,3,5,7-tetrahydrobenzo[f]isoindol-8-one

C27H26FNO3S — CID 71507386

IUPAC9-(4-fluorophenyl)-6,6-dimethyl-2-(4-methylphenyl)sulfonyl-1,3,5,7-tetrahydrobenzo[f]isoindol-8-one
SMILESCc1ccc(S(=O)(=O)N2Cc3cc4c(c(-c5ccc(F)cc5)c3C2)C(=O)CC(C)(C)C4)cc1
InChIInChI=1S/C27H26FNO3S/c1-17-4-10-22(11-5-17)33(31,32)29-15-20-12-19-13-27(2,3)14-24(30)26(19)25(23(20)16-29)18-6-8-21(28)9-7-18/h4-12H,13-16H2,1-3H3
InChIKeyARTPBKGPXPQPOX-UHFFFAOYSA-N
MW463.57 g/mol
LogP5.66
Rot. Bonds3

About 9-(4-fluorophenyl)-6,6-dimethyl-2-(4-methylphenyl)sulfonyl-1,3,5,7-tetrahydrobenzo[f]isoindol-8-one

9-(4-fluorophenyl)-6,6-dimethyl-2-(4-methylphenyl)sulfonyl-1,3,5,7-tetrahydrobenzo[f]isoindol-8-one (PubChem CID 71507386) has the molecular formula C27H26FNO3S and a molecular weight of 463.57 g/mol. Its IUPAC name is 9-(4-fluorophenyl)-6,6-dimethyl-2-(4-methylphenyl)sulfonyl-1,3,5,7-tetrahydrobenzo[f]isoindol-8-one.

Molecular Properties

Compound Name9-(4-fluorophenyl)-6,6-dimethyl-2-(4-methylphenyl)sulfonyl-1,3,5,7-tetrahydrobenzo[f]isoindol-8-one
PubChem CID71507386
Molecular FormulaC27H26FNO3S
Molecular Weight463.57 g/mol
Exact Mass463.16
IUPAC Name9-(4-fluorophenyl)-6,6-dimethyl-2-(4-methylphenyl)sulfonyl-1,3,5,7-tetrahydrobenzo[f]isoindol-8-one
SMILESCc1ccc(S(=O)(=O)N2Cc3cc4c(c(-c5ccc(F)cc5)c3C2)C(=O)CC(C)(C)C4)cc1
InChIInChI=1S/C27H26FNO3S/c1-17-4-10-22(11-5-17)33(31,32)29-15-20-12-19-13-27(2,3)14-24(30)26(19)25(23(20)16-29)18-6-8-21(28)9-7-18/h4-12H,13-16H2,1-3H3
InChIKeyARTPBKGPXPQPOX-UHFFFAOYSA-N
XLogP5.66
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.57
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 9-(4-fluorophenyl)-6,6-dimethyl-2-(4-methylphenyl)sulfonyl-1,3,5,7-tetrahydrobenzo[f]isoindol-8-one?
The IUPAC name of 9-(4-fluorophenyl)-6,6-dimethyl-2-(4-methylphenyl)sulfonyl-1,3,5,7-tetrahydrobenzo[f]isoindol-8-one (CID 71507386) is 9-(4-fluorophenyl)-6,6-dimethyl-2-(4-methylphenyl)sulfonyl-1,3,5,7-tetrahydrobenzo[f]isoindol-8-one.
What is the SMILES notation for 9-(4-fluorophenyl)-6,6-dimethyl-2-(4-methylphenyl)sulfonyl-1,3,5,7-tetrahydrobenzo[f]isoindol-8-one?
The canonical SMILES for 9-(4-fluorophenyl)-6,6-dimethyl-2-(4-methylphenyl)sulfonyl-1,3,5,7-tetrahydrobenzo[f]isoindol-8-one is Cc1ccc(S(=O)(=O)N2Cc3cc4c(c(-c5ccc(F)cc5)c3C2)C(=O)CC(C)(C)C4)cc1.
What is the InChIKey of 9-(4-fluorophenyl)-6,6-dimethyl-2-(4-methylphenyl)sulfonyl-1,3,5,7-tetrahydrobenzo[f]isoindol-8-one?
The InChIKey is ARTPBKGPXPQPOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26FNO3S/c1-17-4-10-22(11-5-17)33(31,32)29-15-20-12-19-13-27(2,3)14-24(30)26(19)25(23(20)16-29)18-6-8-21(28)9-7-18/h4-12H,13-16H2,1-3H3.
What are the key properties of 9-(4-fluorophenyl)-6,6-dimethyl-2-(4-methylphenyl)sulfonyl-1,3,5,7-tetrahydrobenzo[f]isoindol-8-one?
9-(4-fluorophenyl)-6,6-dimethyl-2-(4-methylphenyl)sulfonyl-1,3,5,7-tetrahydrobenzo[f]isoindol-8-one has a molecular weight of 463.57 g/mol, XLogP of 5.66, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(4-fluorophenyl)-6,6-dimethyl-2-(4-methylphenyl)sulfonyl-1,3,5,7-tetrahydrobenzo[f]isoindol-8-one is sourced from PubChem (CID 71507386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).