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

C27H21F9O4S — CID 118219068

IUPAC4-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-4-(4-fluorophenyl)sulfonyloxane
SMILESO=S(=O)(c1ccc(F)cc1)C1(c2ccc(C(OCc3c(F)cccc3F)(C(F)(F)F)C(F)(F)F)cc2)CCOCC1
InChIInChI=1S/C27H21F9O4S/c28-19-8-10-20(11-9-19)41(37,38)24(12-14-39-15-13-24)17-4-6-18(7-5-17)25(26(31,32)33,27(34,35)36)40-16-21-22(29)2-1-3-23(21)30/h1-11H,12-16H2
InChIKeyUJYPJXGRUNXLOK-UHFFFAOYSA-N
MW612.51 g/mol
LogP7.12
Rot. Bonds7

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

4-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-4-(4-fluorophenyl)sulfonyloxane (PubChem CID 118219068) has the molecular formula C27H21F9O4S and a molecular weight of 612.51 g/mol. Its IUPAC name is 4-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-4-(4-fluorophenyl)sulfonyloxane.

Molecular Properties

Compound Name4-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-4-(4-fluorophenyl)sulfonyloxane
PubChem CID118219068
Molecular FormulaC27H21F9O4S
Molecular Weight612.51 g/mol
Exact Mass612.10
IUPAC Name4-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-4-(4-fluorophenyl)sulfonyloxane
SMILESO=S(=O)(c1ccc(F)cc1)C1(c2ccc(C(OCc3c(F)cccc3F)(C(F)(F)F)C(F)(F)F)cc2)CCOCC1
InChIInChI=1S/C27H21F9O4S/c28-19-8-10-20(11-9-19)41(37,38)24(12-14-39-15-13-24)17-4-6-18(7-5-17)25(26(31,32)33,27(34,35)36)40-16-21-22(29)2-1-3-23(21)30/h1-11H,12-16H2
InChIKeyUJYPJXGRUNXLOK-UHFFFAOYSA-N
XLogP7.12
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.51
LogP ≤ 57.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-4-(4-fluorophenyl)sulfonyloxane?
The IUPAC name of 4-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-4-(4-fluorophenyl)sulfonyloxane (CID 118219068) is 4-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-4-(4-fluorophenyl)sulfonyloxane.
What is the SMILES notation for 4-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-4-(4-fluorophenyl)sulfonyloxane?
The canonical SMILES for 4-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-4-(4-fluorophenyl)sulfonyloxane is O=S(=O)(c1ccc(F)cc1)C1(c2ccc(C(OCc3c(F)cccc3F)(C(F)(F)F)C(F)(F)F)cc2)CCOCC1.
What is the InChIKey of 4-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-4-(4-fluorophenyl)sulfonyloxane?
The InChIKey is UJYPJXGRUNXLOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21F9O4S/c28-19-8-10-20(11-9-19)41(37,38)24(12-14-39-15-13-24)17-4-6-18(7-5-17)25(26(31,32)33,27(34,35)36)40-16-21-22(29)2-1-3-23(21)30/h1-11H,12-16H2.
What are the key properties of 4-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-4-(4-fluorophenyl)sulfonyloxane?
4-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-4-(4-fluorophenyl)sulfonyloxane has a molecular weight of 612.51 g/mol, XLogP of 7.12, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-4-(4-fluorophenyl)sulfonyloxane is sourced from PubChem (CID 118219068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).