5-[2-[4-(tert-butylsulfonylmethyl)phenyl]ethyl]-2-[4-(trifluoromethyl)phenyl]isoindole-1,3-dione

C28H26F3NO4S — CID 160856344

IUPAC5-[2-[4-(tert-butylsulfonylmethyl)phenyl]ethyl]-2-[4-(trifluoromethyl)phenyl]isoindole-1,3-dione
SMILESCC(C)(C)S(=O)(=O)Cc1ccc(CCc2ccc3c(c2)C(=O)N(c2ccc(C(F)(F)F)cc2)C3=O)cc1
InChIInChI=1S/C28H26F3NO4S/c1-27(2,3)37(35,36)17-20-8-5-18(6-9-20)4-7-19-10-15-23-24(16-19)26(34)32(25(23)33)22-13-11-21(12-14-22)28(29,30)31/h5-6,8-16H,4,7,17H2,1-3H3
InChIKeyKLXHZLBDFMPLKY-UHFFFAOYSA-N
MW529.58 g/mol
LogP6.00
Rot. Bonds6

About 5-[2-[4-(tert-butylsulfonylmethyl)phenyl]ethyl]-2-[4-(trifluoromethyl)phenyl]isoindole-1,3-dione

5-[2-[4-(tert-butylsulfonylmethyl)phenyl]ethyl]-2-[4-(trifluoromethyl)phenyl]isoindole-1,3-dione (PubChem CID 160856344) has the molecular formula C28H26F3NO4S and a molecular weight of 529.58 g/mol. Its IUPAC name is 5-[2-[4-(tert-butylsulfonylmethyl)phenyl]ethyl]-2-[4-(trifluoromethyl)phenyl]isoindole-1,3-dione.

Molecular Properties

Compound Name5-[2-[4-(tert-butylsulfonylmethyl)phenyl]ethyl]-2-[4-(trifluoromethyl)phenyl]isoindole-1,3-dione
PubChem CID160856344
Molecular FormulaC28H26F3NO4S
Molecular Weight529.58 g/mol
Exact Mass529.15
IUPAC Name5-[2-[4-(tert-butylsulfonylmethyl)phenyl]ethyl]-2-[4-(trifluoromethyl)phenyl]isoindole-1,3-dione
SMILESCC(C)(C)S(=O)(=O)Cc1ccc(CCc2ccc3c(c2)C(=O)N(c2ccc(C(F)(F)F)cc2)C3=O)cc1
InChIInChI=1S/C28H26F3NO4S/c1-27(2,3)37(35,36)17-20-8-5-18(6-9-20)4-7-19-10-15-23-24(16-19)26(34)32(25(23)33)22-13-11-21(12-14-22)28(29,30)31/h5-6,8-16H,4,7,17H2,1-3H3
InChIKeyKLXHZLBDFMPLKY-UHFFFAOYSA-N
XLogP6.00
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.58
LogP ≤ 56.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[4-(tert-butylsulfonylmethyl)phenyl]ethyl]-2-[4-(trifluoromethyl)phenyl]isoindole-1,3-dione?
The IUPAC name of 5-[2-[4-(tert-butylsulfonylmethyl)phenyl]ethyl]-2-[4-(trifluoromethyl)phenyl]isoindole-1,3-dione (CID 160856344) is 5-[2-[4-(tert-butylsulfonylmethyl)phenyl]ethyl]-2-[4-(trifluoromethyl)phenyl]isoindole-1,3-dione.
What is the SMILES notation for 5-[2-[4-(tert-butylsulfonylmethyl)phenyl]ethyl]-2-[4-(trifluoromethyl)phenyl]isoindole-1,3-dione?
The canonical SMILES for 5-[2-[4-(tert-butylsulfonylmethyl)phenyl]ethyl]-2-[4-(trifluoromethyl)phenyl]isoindole-1,3-dione is CC(C)(C)S(=O)(=O)Cc1ccc(CCc2ccc3c(c2)C(=O)N(c2ccc(C(F)(F)F)cc2)C3=O)cc1.
What is the InChIKey of 5-[2-[4-(tert-butylsulfonylmethyl)phenyl]ethyl]-2-[4-(trifluoromethyl)phenyl]isoindole-1,3-dione?
The InChIKey is KLXHZLBDFMPLKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F3NO4S/c1-27(2,3)37(35,36)17-20-8-5-18(6-9-20)4-7-19-10-15-23-24(16-19)26(34)32(25(23)33)22-13-11-21(12-14-22)28(29,30)31/h5-6,8-16H,4,7,17H2,1-3H3.
What are the key properties of 5-[2-[4-(tert-butylsulfonylmethyl)phenyl]ethyl]-2-[4-(trifluoromethyl)phenyl]isoindole-1,3-dione?
5-[2-[4-(tert-butylsulfonylmethyl)phenyl]ethyl]-2-[4-(trifluoromethyl)phenyl]isoindole-1,3-dione has a molecular weight of 529.58 g/mol, XLogP of 6.00, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[4-(tert-butylsulfonylmethyl)phenyl]ethyl]-2-[4-(trifluoromethyl)phenyl]isoindole-1,3-dione is sourced from PubChem (CID 160856344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).