6-fluoro-4-(3-methylphenyl)-2-(4-methylphenyl)sulfonyl-1,3-dihydrobenzo[f]isoindole

C26H22FNO2S — CID 139260266

IUPAC6-fluoro-4-(3-methylphenyl)-2-(4-methylphenyl)sulfonyl-1,3-dihydrobenzo[f]isoindole
SMILESCc1ccc(S(=O)(=O)N2Cc3cc4ccc(F)cc4c(-c4cccc(C)c4)c3C2)cc1
InChIInChI=1S/C26H22FNO2S/c1-17-6-10-23(11-7-17)31(29,30)28-15-21-13-19-8-9-22(27)14-24(19)26(25(21)16-28)20-5-3-4-18(2)12-20/h3-14H,15-16H2,1-2H3
InChIKeyOJSZKQMVIMBXHQ-UHFFFAOYSA-N
MW431.53 g/mol
LogP5.97
Rot. Bonds3

About 6-fluoro-4-(3-methylphenyl)-2-(4-methylphenyl)sulfonyl-1,3-dihydrobenzo[f]isoindole

6-fluoro-4-(3-methylphenyl)-2-(4-methylphenyl)sulfonyl-1,3-dihydrobenzo[f]isoindole (PubChem CID 139260266) has the molecular formula C26H22FNO2S and a molecular weight of 431.53 g/mol. Its IUPAC name is 6-fluoro-4-(3-methylphenyl)-2-(4-methylphenyl)sulfonyl-1,3-dihydrobenzo[f]isoindole.

Molecular Properties

Compound Name6-fluoro-4-(3-methylphenyl)-2-(4-methylphenyl)sulfonyl-1,3-dihydrobenzo[f]isoindole
PubChem CID139260266
Molecular FormulaC26H22FNO2S
Molecular Weight431.53 g/mol
Exact Mass431.14
IUPAC Name6-fluoro-4-(3-methylphenyl)-2-(4-methylphenyl)sulfonyl-1,3-dihydrobenzo[f]isoindole
SMILESCc1ccc(S(=O)(=O)N2Cc3cc4ccc(F)cc4c(-c4cccc(C)c4)c3C2)cc1
InChIInChI=1S/C26H22FNO2S/c1-17-6-10-23(11-7-17)31(29,30)28-15-21-13-19-8-9-22(27)14-24(19)26(25(21)16-28)20-5-3-4-18(2)12-20/h3-14H,15-16H2,1-2H3
InChIKeyOJSZKQMVIMBXHQ-UHFFFAOYSA-N
XLogP5.97
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.53
LogP ≤ 55.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-4-(3-methylphenyl)-2-(4-methylphenyl)sulfonyl-1,3-dihydrobenzo[f]isoindole?
The IUPAC name of 6-fluoro-4-(3-methylphenyl)-2-(4-methylphenyl)sulfonyl-1,3-dihydrobenzo[f]isoindole (CID 139260266) is 6-fluoro-4-(3-methylphenyl)-2-(4-methylphenyl)sulfonyl-1,3-dihydrobenzo[f]isoindole.
What is the SMILES notation for 6-fluoro-4-(3-methylphenyl)-2-(4-methylphenyl)sulfonyl-1,3-dihydrobenzo[f]isoindole?
The canonical SMILES for 6-fluoro-4-(3-methylphenyl)-2-(4-methylphenyl)sulfonyl-1,3-dihydrobenzo[f]isoindole is Cc1ccc(S(=O)(=O)N2Cc3cc4ccc(F)cc4c(-c4cccc(C)c4)c3C2)cc1.
What is the InChIKey of 6-fluoro-4-(3-methylphenyl)-2-(4-methylphenyl)sulfonyl-1,3-dihydrobenzo[f]isoindole?
The InChIKey is OJSZKQMVIMBXHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22FNO2S/c1-17-6-10-23(11-7-17)31(29,30)28-15-21-13-19-8-9-22(27)14-24(19)26(25(21)16-28)20-5-3-4-18(2)12-20/h3-14H,15-16H2,1-2H3.
What are the key properties of 6-fluoro-4-(3-methylphenyl)-2-(4-methylphenyl)sulfonyl-1,3-dihydrobenzo[f]isoindole?
6-fluoro-4-(3-methylphenyl)-2-(4-methylphenyl)sulfonyl-1,3-dihydrobenzo[f]isoindole has a molecular weight of 431.53 g/mol, XLogP of 5.97, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-4-(3-methylphenyl)-2-(4-methylphenyl)sulfonyl-1,3-dihydrobenzo[f]isoindole is sourced from PubChem (CID 139260266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).