9H-fluoren-9-ylmethyl 5-ethylsulfonyl-1-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)anilino]oxy-1,3-dihydroisoindole-2-carboxylate

C34H31F3N2O6S — CID 167567210

About 9H-fluoren-9-ylmethyl 5-ethylsulfonyl-1-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)anilino]oxy-1,3-dihydroisoindole-2-carboxylate

9H-fluoren-9-ylmethyl 5-ethylsulfonyl-1-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)anilino]oxy-1,3-dihydroisoindole-2-carboxylate (PubChem CID 167567210) has the molecular formula C34H31F3N2O6S and a molecular weight of 652.69 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl 5-ethylsulfonyl-1-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)anilino]oxy-1,3-dihydroisoindole-2-carboxylate.

Molecular Properties

• Compound Name: 9H-fluoren-9-ylmethyl 5-ethylsulfonyl-1-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)anilino]oxy-1,3-dihydroisoindole-2-carboxylate
• PubChem CID: 167567210
• Molecular Formula: C34H31F3N2O6S
• Molecular Weight: 652.69 g/mol
• Exact Mass: 652.19
• IUPAC Name: 9H-fluoren-9-ylmethyl 5-ethylsulfonyl-1-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)anilino]oxy-1,3-dihydroisoindole-2-carboxylate
• SMILES: CCS(=O)(=O)c1ccc2c(c1)CN(C(=O)OCC1c3ccccc3-c3ccccc31)C2ONc1ccc(C(C)(O)C(F)(F)F)cc1
• InChI: InChI=1S/C34H31F3N2O6S/c1-3-46(42,43)24-16-17-25-21(18-24)19-39(31(25)45-38-23-14-12-22(13-15-23)33(2,41)34(35,36)37)32(40)44-20-30-28-10-6-4-8-26(28)27-9-5-7-11-29(27)30/h4-18,30-31,38,41H,3,19-20H2,1-2H3
• InChIKey: FLBQUYOMVFGZQN-UHFFFAOYSA-N
• XLogP: 7.06
• TPSA: 105.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	652.69
LogP ≤ 5	7.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl 5-ethylsulfonyl-1-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)anilino]oxy-1,3-dihydroisoindole-2-carboxylate?

The IUPAC name of 9H-fluoren-9-ylmethyl 5-ethylsulfonyl-1-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)anilino]oxy-1,3-dihydroisoindole-2-carboxylate (CID 167567210) is 9H-fluoren-9-ylmethyl 5-ethylsulfonyl-1-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)anilino]oxy-1,3-dihydroisoindole-2-carboxylate.

What is the SMILES notation for 9H-fluoren-9-ylmethyl 5-ethylsulfonyl-1-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)anilino]oxy-1,3-dihydroisoindole-2-carboxylate?

The canonical SMILES for 9H-fluoren-9-ylmethyl 5-ethylsulfonyl-1-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)anilino]oxy-1,3-dihydroisoindole-2-carboxylate is CCS(=O)(=O)c1ccc2c(c1)CN(C(=O)OCC1c3ccccc3-c3ccccc31)C2ONc1ccc(C(C)(O)C(F)(F)F)cc1.

What is the InChIKey of 9H-fluoren-9-ylmethyl 5-ethylsulfonyl-1-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)anilino]oxy-1,3-dihydroisoindole-2-carboxylate?

The InChIKey is FLBQUYOMVFGZQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H31F3N2O6S/c1-3-46(42,43)24-16-17-25-21(18-24)19-39(31(25)45-38-23-14-12-22(13-15-23)33(2,41)34(35,36)37)32(40)44-20-30-28-10-6-4-8-26(28)27-9-5-7-11-29(27)30/h4-18,30-31,38,41H,3,19-20H2,1-2H3.

What are the key properties of 9H-fluoren-9-ylmethyl 5-ethylsulfonyl-1-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)anilino]oxy-1,3-dihydroisoindole-2-carboxylate?

9H-fluoren-9-ylmethyl 5-ethylsulfonyl-1-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)anilino]oxy-1,3-dihydroisoindole-2-carboxylate has a molecular weight of 652.69 g/mol, XLogP of 7.06, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 9H-fluoren-9-ylmethyl 5-ethylsulfonyl-1-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)anilino]oxy-1,3-dihydroisoindole-2-carboxylate is sourced from PubChem (CID 167567210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).