3-(3-benzylphenyl)sulfonyl-1-[2-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidine

C26H22F7NO2S — CID 134361001

IUPAC3-(3-benzylphenyl)sulfonyl-1-[2-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidine
SMILESO=S(=O)(c1cccc(Cc2ccccc2)c1)C1CCN(c2ccccc2C(F)(C(F)(F)F)C(F)(F)F)C1
InChIInChI=1S/C26H22F7NO2S/c27-24(25(28,29)30,26(31,32)33)22-11-4-5-12-23(22)34-14-13-21(17-34)37(35,36)20-10-6-9-19(16-20)15-18-7-2-1-3-8-18/h1-12,16,21H,13-15,17H2
InChIKeyOFJXIKSQTVHFQK-UHFFFAOYSA-N
MW545.52 g/mol
LogP6.62
Rot. Bonds6

About 3-(3-benzylphenyl)sulfonyl-1-[2-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidine

3-(3-benzylphenyl)sulfonyl-1-[2-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidine (PubChem CID 134361001) has the molecular formula C26H22F7NO2S and a molecular weight of 545.52 g/mol. Its IUPAC name is 3-(3-benzylphenyl)sulfonyl-1-[2-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidine.

Molecular Properties

Compound Name3-(3-benzylphenyl)sulfonyl-1-[2-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidine
PubChem CID134361001
Molecular FormulaC26H22F7NO2S
Molecular Weight545.52 g/mol
Exact Mass545.13
IUPAC Name3-(3-benzylphenyl)sulfonyl-1-[2-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidine
SMILESO=S(=O)(c1cccc(Cc2ccccc2)c1)C1CCN(c2ccccc2C(F)(C(F)(F)F)C(F)(F)F)C1
InChIInChI=1S/C26H22F7NO2S/c27-24(25(28,29)30,26(31,32)33)22-11-4-5-12-23(22)34-14-13-21(17-34)37(35,36)20-10-6-9-19(16-20)15-18-7-2-1-3-8-18/h1-12,16,21H,13-15,17H2
InChIKeyOFJXIKSQTVHFQK-UHFFFAOYSA-N
XLogP6.62
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.52
LogP ≤ 56.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(3-benzylphenyl)sulfonyl-1-[2-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidine?
The IUPAC name of 3-(3-benzylphenyl)sulfonyl-1-[2-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidine (CID 134361001) is 3-(3-benzylphenyl)sulfonyl-1-[2-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidine.
What is the SMILES notation for 3-(3-benzylphenyl)sulfonyl-1-[2-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidine?
The canonical SMILES for 3-(3-benzylphenyl)sulfonyl-1-[2-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidine is O=S(=O)(c1cccc(Cc2ccccc2)c1)C1CCN(c2ccccc2C(F)(C(F)(F)F)C(F)(F)F)C1.
What is the InChIKey of 3-(3-benzylphenyl)sulfonyl-1-[2-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidine?
The InChIKey is OFJXIKSQTVHFQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F7NO2S/c27-24(25(28,29)30,26(31,32)33)22-11-4-5-12-23(22)34-14-13-21(17-34)37(35,36)20-10-6-9-19(16-20)15-18-7-2-1-3-8-18/h1-12,16,21H,13-15,17H2.
What are the key properties of 3-(3-benzylphenyl)sulfonyl-1-[2-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidine?
3-(3-benzylphenyl)sulfonyl-1-[2-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidine has a molecular weight of 545.52 g/mol, XLogP of 6.62, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-benzylphenyl)sulfonyl-1-[2-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidine is sourced from PubChem (CID 134361001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).