3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-3-[3-(oxan-4-yl)phenyl]sulfonylpyrrolidine-1-carbaldehyde

C25H24F7NO4S — CID 134374480

IUPAC3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-3-[3-(oxan-4-yl)phenyl]sulfonylpyrrolidine-1-carbaldehyde
SMILESO=CN1CCC(c2ccc(C(F)(C(F)(F)F)C(F)(F)F)cc2)(S(=O)(=O)c2cccc(C3CCOCC3)c2)C1
InChIInChI=1S/C25H24F7NO4S/c26-23(24(27,28)29,25(30,31)32)20-6-4-19(5-7-20)22(10-11-33(15-22)16-34)38(35,36)21-3-1-2-18(14-21)17-8-12-37-13-9-17/h1-7,14,16-17H,8-13,15H2
InChIKeyPWJZVTKDIKQEEF-UHFFFAOYSA-N
MW567.52 g/mol
LogP5.40
Rot. Bonds6

About 3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-3-[3-(oxan-4-yl)phenyl]sulfonylpyrrolidine-1-carbaldehyde

3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-3-[3-(oxan-4-yl)phenyl]sulfonylpyrrolidine-1-carbaldehyde (PubChem CID 134374480) has the molecular formula C25H24F7NO4S and a molecular weight of 567.52 g/mol. Its IUPAC name is 3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-3-[3-(oxan-4-yl)phenyl]sulfonylpyrrolidine-1-carbaldehyde.

Molecular Properties

Compound Name3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-3-[3-(oxan-4-yl)phenyl]sulfonylpyrrolidine-1-carbaldehyde
PubChem CID134374480
Molecular FormulaC25H24F7NO4S
Molecular Weight567.52 g/mol
Exact Mass567.13
IUPAC Name3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-3-[3-(oxan-4-yl)phenyl]sulfonylpyrrolidine-1-carbaldehyde
SMILESO=CN1CCC(c2ccc(C(F)(C(F)(F)F)C(F)(F)F)cc2)(S(=O)(=O)c2cccc(C3CCOCC3)c2)C1
InChIInChI=1S/C25H24F7NO4S/c26-23(24(27,28)29,25(30,31)32)20-6-4-19(5-7-20)22(10-11-33(15-22)16-34)38(35,36)21-3-1-2-18(14-21)17-8-12-37-13-9-17/h1-7,14,16-17H,8-13,15H2
InChIKeyPWJZVTKDIKQEEF-UHFFFAOYSA-N
XLogP5.40
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.52
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-3-[3-(oxan-4-yl)phenyl]sulfonylpyrrolidine-1-carbaldehyde?
The IUPAC name of 3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-3-[3-(oxan-4-yl)phenyl]sulfonylpyrrolidine-1-carbaldehyde (CID 134374480) is 3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-3-[3-(oxan-4-yl)phenyl]sulfonylpyrrolidine-1-carbaldehyde.
What is the SMILES notation for 3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-3-[3-(oxan-4-yl)phenyl]sulfonylpyrrolidine-1-carbaldehyde?
The canonical SMILES for 3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-3-[3-(oxan-4-yl)phenyl]sulfonylpyrrolidine-1-carbaldehyde is O=CN1CCC(c2ccc(C(F)(C(F)(F)F)C(F)(F)F)cc2)(S(=O)(=O)c2cccc(C3CCOCC3)c2)C1.
What is the InChIKey of 3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-3-[3-(oxan-4-yl)phenyl]sulfonylpyrrolidine-1-carbaldehyde?
The InChIKey is PWJZVTKDIKQEEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F7NO4S/c26-23(24(27,28)29,25(30,31)32)20-6-4-19(5-7-20)22(10-11-33(15-22)16-34)38(35,36)21-3-1-2-18(14-21)17-8-12-37-13-9-17/h1-7,14,16-17H,8-13,15H2.
What are the key properties of 3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-3-[3-(oxan-4-yl)phenyl]sulfonylpyrrolidine-1-carbaldehyde?
3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-3-[3-(oxan-4-yl)phenyl]sulfonylpyrrolidine-1-carbaldehyde has a molecular weight of 567.52 g/mol, XLogP of 5.40, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-3-[3-(oxan-4-yl)phenyl]sulfonylpyrrolidine-1-carbaldehyde is sourced from PubChem (CID 134374480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).