2-[[2-[4-[1-(benzenesulfonyl)cyclopropyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]oxymethyl]-1,3-difluorobenzene

C25H18F8O3S — CID 118220808

IUPAC2-[[2-[4-[1-(benzenesulfonyl)cyclopropyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]oxymethyl]-1,3-difluorobenzene
SMILESO=S(=O)(c1ccccc1)C1(c2ccc(C(OCc3c(F)cccc3F)(C(F)(F)F)C(F)(F)F)cc2)CC1
InChIInChI=1S/C25H18F8O3S/c26-20-7-4-8-21(27)19(20)15-36-23(24(28,29)30,25(31,32)33)17-11-9-16(10-12-17)22(13-14-22)37(34,35)18-5-2-1-3-6-18/h1-12H,13-15H2
InChIKeyODQGUFSTZGTIJK-UHFFFAOYSA-N
MW550.47 g/mol
LogP6.96
Rot. Bonds7

About 2-[[2-[4-[1-(benzenesulfonyl)cyclopropyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]oxymethyl]-1,3-difluorobenzene

2-[[2-[4-[1-(benzenesulfonyl)cyclopropyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]oxymethyl]-1,3-difluorobenzene (PubChem CID 118220808) has the molecular formula C25H18F8O3S and a molecular weight of 550.47 g/mol. Its IUPAC name is 2-[[2-[4-[1-(benzenesulfonyl)cyclopropyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]oxymethyl]-1,3-difluorobenzene.

Molecular Properties

Compound Name2-[[2-[4-[1-(benzenesulfonyl)cyclopropyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]oxymethyl]-1,3-difluorobenzene
PubChem CID118220808
Molecular FormulaC25H18F8O3S
Molecular Weight550.47 g/mol
Exact Mass550.08
IUPAC Name2-[[2-[4-[1-(benzenesulfonyl)cyclopropyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]oxymethyl]-1,3-difluorobenzene
SMILESO=S(=O)(c1ccccc1)C1(c2ccc(C(OCc3c(F)cccc3F)(C(F)(F)F)C(F)(F)F)cc2)CC1
InChIInChI=1S/C25H18F8O3S/c26-20-7-4-8-21(27)19(20)15-36-23(24(28,29)30,25(31,32)33)17-11-9-16(10-12-17)22(13-14-22)37(34,35)18-5-2-1-3-6-18/h1-12H,13-15H2
InChIKeyODQGUFSTZGTIJK-UHFFFAOYSA-N
XLogP6.96
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.47
LogP ≤ 56.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[4-[1-(benzenesulfonyl)cyclopropyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]oxymethyl]-1,3-difluorobenzene?
The IUPAC name of 2-[[2-[4-[1-(benzenesulfonyl)cyclopropyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]oxymethyl]-1,3-difluorobenzene (CID 118220808) is 2-[[2-[4-[1-(benzenesulfonyl)cyclopropyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]oxymethyl]-1,3-difluorobenzene.
What is the SMILES notation for 2-[[2-[4-[1-(benzenesulfonyl)cyclopropyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]oxymethyl]-1,3-difluorobenzene?
The canonical SMILES for 2-[[2-[4-[1-(benzenesulfonyl)cyclopropyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]oxymethyl]-1,3-difluorobenzene is O=S(=O)(c1ccccc1)C1(c2ccc(C(OCc3c(F)cccc3F)(C(F)(F)F)C(F)(F)F)cc2)CC1.
What is the InChIKey of 2-[[2-[4-[1-(benzenesulfonyl)cyclopropyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]oxymethyl]-1,3-difluorobenzene?
The InChIKey is ODQGUFSTZGTIJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18F8O3S/c26-20-7-4-8-21(27)19(20)15-36-23(24(28,29)30,25(31,32)33)17-11-9-16(10-12-17)22(13-14-22)37(34,35)18-5-2-1-3-6-18/h1-12H,13-15H2.
What are the key properties of 2-[[2-[4-[1-(benzenesulfonyl)cyclopropyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]oxymethyl]-1,3-difluorobenzene?
2-[[2-[4-[1-(benzenesulfonyl)cyclopropyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]oxymethyl]-1,3-difluorobenzene has a molecular weight of 550.47 g/mol, XLogP of 6.96, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[4-[1-(benzenesulfonyl)cyclopropyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]oxymethyl]-1,3-difluorobenzene is sourced from PubChem (CID 118220808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).