[4-[5-oxo-4-phenyl-1-[4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]phenyl]methanesulfinic acid

C24H20F3NO3S — CID 70338136

IUPAC[4-[5-oxo-4-phenyl-1-[4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]phenyl]methanesulfinic acid
SMILESO=C1C(c2ccccc2)C(c2ccc(CS(=O)O)cc2)CN1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C24H20F3NO3S/c25-24(26,27)19-10-12-20(13-11-19)28-14-21(17-8-6-16(7-9-17)15-32(30)31)22(23(28)29)18-4-2-1-3-5-18/h1-13,21-22H,14-15H2,(H,30,31)
InChIKeyLYXVXEUBYIKUJU-UHFFFAOYSA-N
MW459.49 g/mol
LogP5.34
Rot. Bonds5

About [4-[5-oxo-4-phenyl-1-[4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]phenyl]methanesulfinic acid

[4-[5-oxo-4-phenyl-1-[4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]phenyl]methanesulfinic acid (PubChem CID 70338136) has the molecular formula C24H20F3NO3S and a molecular weight of 459.49 g/mol. Its IUPAC name is [4-[5-oxo-4-phenyl-1-[4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]phenyl]methanesulfinic acid.

Molecular Properties

Compound Name[4-[5-oxo-4-phenyl-1-[4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]phenyl]methanesulfinic acid
PubChem CID70338136
Molecular FormulaC24H20F3NO3S
Molecular Weight459.49 g/mol
Exact Mass459.11
IUPAC Name[4-[5-oxo-4-phenyl-1-[4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]phenyl]methanesulfinic acid
SMILESO=C1C(c2ccccc2)C(c2ccc(CS(=O)O)cc2)CN1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C24H20F3NO3S/c25-24(26,27)19-10-12-20(13-11-19)28-14-21(17-8-6-16(7-9-17)15-32(30)31)22(23(28)29)18-4-2-1-3-5-18/h1-13,21-22H,14-15H2,(H,30,31)
InChIKeyLYXVXEUBYIKUJU-UHFFFAOYSA-N
XLogP5.34
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.49
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[5-oxo-4-phenyl-1-[4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]phenyl]methanesulfinic acid?
The IUPAC name of [4-[5-oxo-4-phenyl-1-[4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]phenyl]methanesulfinic acid (CID 70338136) is [4-[5-oxo-4-phenyl-1-[4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]phenyl]methanesulfinic acid.
What is the SMILES notation for [4-[5-oxo-4-phenyl-1-[4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]phenyl]methanesulfinic acid?
The canonical SMILES for [4-[5-oxo-4-phenyl-1-[4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]phenyl]methanesulfinic acid is O=C1C(c2ccccc2)C(c2ccc(CS(=O)O)cc2)CN1c1ccc(C(F)(F)F)cc1.
What is the InChIKey of [4-[5-oxo-4-phenyl-1-[4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]phenyl]methanesulfinic acid?
The InChIKey is LYXVXEUBYIKUJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F3NO3S/c25-24(26,27)19-10-12-20(13-11-19)28-14-21(17-8-6-16(7-9-17)15-32(30)31)22(23(28)29)18-4-2-1-3-5-18/h1-13,21-22H,14-15H2,(H,30,31).
What are the key properties of [4-[5-oxo-4-phenyl-1-[4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]phenyl]methanesulfinic acid?
[4-[5-oxo-4-phenyl-1-[4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]phenyl]methanesulfinic acid has a molecular weight of 459.49 g/mol, XLogP of 5.34, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-oxo-4-phenyl-1-[4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]phenyl]methanesulfinic acid is sourced from PubChem (CID 70338136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).