3-(benzenesulfonyl)-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]pyrrolidine

C26H21F8NO3S — CID 118217620

IUPAC3-(benzenesulfonyl)-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]pyrrolidine
SMILESO=S(=O)(c1ccccc1)C1(c2ccc(C(OCc3c(F)cccc3F)(C(F)(F)F)C(F)(F)F)cc2)CCNC1
InChIInChI=1S/C26H21F8NO3S/c27-21-7-4-8-22(28)20(21)15-38-24(25(29,30)31,26(32,33)34)18-11-9-17(10-12-18)23(13-14-35-16-23)39(36,37)19-5-2-1-3-6-19/h1-12,35H,13-16H2
InChIKeyFOKLOOSUEKEIJK-UHFFFAOYSA-N
MW579.51 g/mol
LogP6.16
Rot. Bonds7

About 3-(benzenesulfonyl)-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]pyrrolidine

3-(benzenesulfonyl)-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]pyrrolidine (PubChem CID 118217620) has the molecular formula C26H21F8NO3S and a molecular weight of 579.51 g/mol. Its IUPAC name is 3-(benzenesulfonyl)-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]pyrrolidine.

Molecular Properties

Compound Name3-(benzenesulfonyl)-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]pyrrolidine
PubChem CID118217620
Molecular FormulaC26H21F8NO3S
Molecular Weight579.51 g/mol
Exact Mass579.11
IUPAC Name3-(benzenesulfonyl)-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]pyrrolidine
SMILESO=S(=O)(c1ccccc1)C1(c2ccc(C(OCc3c(F)cccc3F)(C(F)(F)F)C(F)(F)F)cc2)CCNC1
InChIInChI=1S/C26H21F8NO3S/c27-21-7-4-8-22(28)20(21)15-38-24(25(29,30)31,26(32,33)34)18-11-9-17(10-12-18)23(13-14-35-16-23)39(36,37)19-5-2-1-3-6-19/h1-12,35H,13-16H2
InChIKeyFOKLOOSUEKEIJK-UHFFFAOYSA-N
XLogP6.16
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.51
LogP ≤ 56.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(benzenesulfonyl)-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]pyrrolidine?
The IUPAC name of 3-(benzenesulfonyl)-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]pyrrolidine (CID 118217620) is 3-(benzenesulfonyl)-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]pyrrolidine.
What is the SMILES notation for 3-(benzenesulfonyl)-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]pyrrolidine?
The canonical SMILES for 3-(benzenesulfonyl)-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]pyrrolidine is O=S(=O)(c1ccccc1)C1(c2ccc(C(OCc3c(F)cccc3F)(C(F)(F)F)C(F)(F)F)cc2)CCNC1.
What is the InChIKey of 3-(benzenesulfonyl)-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]pyrrolidine?
The InChIKey is FOKLOOSUEKEIJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F8NO3S/c27-21-7-4-8-22(28)20(21)15-38-24(25(29,30)31,26(32,33)34)18-11-9-17(10-12-18)23(13-14-35-16-23)39(36,37)19-5-2-1-3-6-19/h1-12,35H,13-16H2.
What are the key properties of 3-(benzenesulfonyl)-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]pyrrolidine?
3-(benzenesulfonyl)-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]pyrrolidine has a molecular weight of 579.51 g/mol, XLogP of 6.16, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzenesulfonyl)-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]pyrrolidine is sourced from PubChem (CID 118217620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).