3-(9H-fluoren-9-yl)-3-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]carbamoyl]-6-methylsulfonyl-1H-isoindole-2-carboxylic acid

C33H24F6N2O6S — CID 129205315

About 3-(9H-fluoren-9-yl)-3-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]carbamoyl]-6-methylsulfonyl-1H-isoindole-2-carboxylic acid

3-(9H-fluoren-9-yl)-3-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]carbamoyl]-6-methylsulfonyl-1H-isoindole-2-carboxylic acid (PubChem CID 129205315) has the molecular formula C33H24F6N2O6S and a molecular weight of 690.62 g/mol. Its IUPAC name is 3-(9H-fluoren-9-yl)-3-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]carbamoyl]-6-methylsulfonyl-1H-isoindole-2-carboxylic acid.

Molecular Properties

• Compound Name: 3-(9H-fluoren-9-yl)-3-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]carbamoyl]-6-methylsulfonyl-1H-isoindole-2-carboxylic acid
• PubChem CID: 129205315
• Molecular Formula: C33H24F6N2O6S
• Molecular Weight: 690.62 g/mol
• Exact Mass: 690.13
• IUPAC Name: 3-(9H-fluoren-9-yl)-3-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]carbamoyl]-6-methylsulfonyl-1H-isoindole-2-carboxylic acid
• SMILES: CS(=O)(=O)c1ccc2c(c1)CN(C(=O)O)C2(C(=O)Nc1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1)C1c2ccccc2-c2ccccc21
• InChI: InChI=1S/C33H24F6N2O6S/c1-48(46,47)21-14-15-26-18(16-21)17-41(29(43)44)30(26,27-24-8-4-2-6-22(24)23-7-3-5-9-25(23)27)28(42)40-20-12-10-19(11-13-20)31(45,32(34,35)36)33(37,38)39/h2-16,27,45H,17H2,1H3,(H,40,42)(H,43,44)
• InChIKey: MGRXFNCOVZGQEH-UHFFFAOYSA-N
• XLogP: 6.54
• TPSA: 124.01 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	690.62
LogP ≤ 5	6.54
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-(9H-fluoren-9-yl)-3-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]carbamoyl]-6-methylsulfonyl-1H-isoindole-2-carboxylic acid?

The IUPAC name of 3-(9H-fluoren-9-yl)-3-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]carbamoyl]-6-methylsulfonyl-1H-isoindole-2-carboxylic acid (CID 129205315) is 3-(9H-fluoren-9-yl)-3-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]carbamoyl]-6-methylsulfonyl-1H-isoindole-2-carboxylic acid.

What is the SMILES notation for 3-(9H-fluoren-9-yl)-3-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]carbamoyl]-6-methylsulfonyl-1H-isoindole-2-carboxylic acid?

The canonical SMILES for 3-(9H-fluoren-9-yl)-3-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]carbamoyl]-6-methylsulfonyl-1H-isoindole-2-carboxylic acid is CS(=O)(=O)c1ccc2c(c1)CN(C(=O)O)C2(C(=O)Nc1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1)C1c2ccccc2-c2ccccc21.

What is the InChIKey of 3-(9H-fluoren-9-yl)-3-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]carbamoyl]-6-methylsulfonyl-1H-isoindole-2-carboxylic acid?

The InChIKey is MGRXFNCOVZGQEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H24F6N2O6S/c1-48(46,47)21-14-15-26-18(16-21)17-41(29(43)44)30(26,27-24-8-4-2-6-22(24)23-7-3-5-9-25(23)27)28(42)40-20-12-10-19(11-13-20)31(45,32(34,35)36)33(37,38)39/h2-16,27,45H,17H2,1H3,(H,40,42)(H,43,44).

What are the key properties of 3-(9H-fluoren-9-yl)-3-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]carbamoyl]-6-methylsulfonyl-1H-isoindole-2-carboxylic acid?

3-(9H-fluoren-9-yl)-3-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]carbamoyl]-6-methylsulfonyl-1H-isoindole-2-carboxylic acid has a molecular weight of 690.62 g/mol, XLogP of 6.54, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(9H-fluoren-9-yl)-3-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]carbamoyl]-6-methylsulfonyl-1H-isoindole-2-carboxylic acid is sourced from PubChem (CID 129205315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).