1-benzyl-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidine

C26H21F8NO2S — CID 118217936

IUPAC1-benzyl-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidine
SMILESO=S(=O)(c1ccc(F)cc1)C1(c2ccc(C(F)(C(F)(F)F)C(F)(F)F)cc2)CCN(Cc2ccccc2)C1
InChIInChI=1S/C26H21F8NO2S/c27-21-10-12-22(13-11-21)38(36,37)23(14-15-35(17-23)16-18-4-2-1-3-5-18)19-6-8-20(9-7-19)24(28,25(29,30)31)26(32,33)34/h1-13H,14-17H2
InChIKeyPOPVGYXNCKMUSW-UHFFFAOYSA-N
MW563.51 g/mol
LogP6.69
Rot. Bonds6

About 1-benzyl-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidine

1-benzyl-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidine (PubChem CID 118217936) has the molecular formula C26H21F8NO2S and a molecular weight of 563.51 g/mol. Its IUPAC name is 1-benzyl-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidine.

Molecular Properties

Compound Name1-benzyl-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidine
PubChem CID118217936
Molecular FormulaC26H21F8NO2S
Molecular Weight563.51 g/mol
Exact Mass563.12
IUPAC Name1-benzyl-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidine
SMILESO=S(=O)(c1ccc(F)cc1)C1(c2ccc(C(F)(C(F)(F)F)C(F)(F)F)cc2)CCN(Cc2ccccc2)C1
InChIInChI=1S/C26H21F8NO2S/c27-21-10-12-22(13-11-21)38(36,37)23(14-15-35(17-23)16-18-4-2-1-3-5-18)19-6-8-20(9-7-19)24(28,25(29,30)31)26(32,33)34/h1-13H,14-17H2
InChIKeyPOPVGYXNCKMUSW-UHFFFAOYSA-N
XLogP6.69
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.51
LogP ≤ 56.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidine?
The IUPAC name of 1-benzyl-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidine (CID 118217936) is 1-benzyl-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidine.
What is the SMILES notation for 1-benzyl-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidine?
The canonical SMILES for 1-benzyl-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidine is O=S(=O)(c1ccc(F)cc1)C1(c2ccc(C(F)(C(F)(F)F)C(F)(F)F)cc2)CCN(Cc2ccccc2)C1.
What is the InChIKey of 1-benzyl-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidine?
The InChIKey is POPVGYXNCKMUSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F8NO2S/c27-21-10-12-22(13-11-21)38(36,37)23(14-15-35(17-23)16-18-4-2-1-3-5-18)19-6-8-20(9-7-19)24(28,25(29,30)31)26(32,33)34/h1-13H,14-17H2.
What are the key properties of 1-benzyl-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidine?
1-benzyl-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidine has a molecular weight of 563.51 g/mol, XLogP of 6.69, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidine is sourced from PubChem (CID 118217936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).