4-[3-[4-[difluoro-(4-fluorophenyl)methyl]phenyl]sulfanyl-5-fluorophenyl]-4-methoxyoxane

C25H22F4O2S — CID 19106760

IUPAC4-[3-[4-[difluoro-(4-fluorophenyl)methyl]phenyl]sulfanyl-5-fluorophenyl]-4-methoxyoxane
SMILESCOC1(c2cc(F)cc(Sc3ccc(C(F)(F)c4ccc(F)cc4)cc3)c2)CCOCC1
InChIInChI=1S/C25H22F4O2S/c1-30-24(10-12-31-13-11-24)19-14-21(27)16-23(15-19)32-22-8-4-18(5-9-22)25(28,29)17-2-6-20(26)7-3-17/h2-9,14-16H,10-13H2,1H3
InChIKeyOPHGQYRYTLTLFC-UHFFFAOYSA-N
MW462.51 g/mol
LogP6.91
Rot. Bonds6

About 4-[3-[4-[difluoro-(4-fluorophenyl)methyl]phenyl]sulfanyl-5-fluorophenyl]-4-methoxyoxane

4-[3-[4-[difluoro-(4-fluorophenyl)methyl]phenyl]sulfanyl-5-fluorophenyl]-4-methoxyoxane (PubChem CID 19106760) has the molecular formula C25H22F4O2S and a molecular weight of 462.51 g/mol. Its IUPAC name is 4-[3-[4-[difluoro-(4-fluorophenyl)methyl]phenyl]sulfanyl-5-fluorophenyl]-4-methoxyoxane.

Molecular Properties

Compound Name4-[3-[4-[difluoro-(4-fluorophenyl)methyl]phenyl]sulfanyl-5-fluorophenyl]-4-methoxyoxane
PubChem CID19106760
Molecular FormulaC25H22F4O2S
Molecular Weight462.51 g/mol
Exact Mass462.13
IUPAC Name4-[3-[4-[difluoro-(4-fluorophenyl)methyl]phenyl]sulfanyl-5-fluorophenyl]-4-methoxyoxane
SMILESCOC1(c2cc(F)cc(Sc3ccc(C(F)(F)c4ccc(F)cc4)cc3)c2)CCOCC1
InChIInChI=1S/C25H22F4O2S/c1-30-24(10-12-31-13-11-24)19-14-21(27)16-23(15-19)32-22-8-4-18(5-9-22)25(28,29)17-2-6-20(26)7-3-17/h2-9,14-16H,10-13H2,1H3
InChIKeyOPHGQYRYTLTLFC-UHFFFAOYSA-N
XLogP6.91
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.51
LogP ≤ 56.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-[difluoro-(4-fluorophenyl)methyl]phenyl]sulfanyl-5-fluorophenyl]-4-methoxyoxane?
The IUPAC name of 4-[3-[4-[difluoro-(4-fluorophenyl)methyl]phenyl]sulfanyl-5-fluorophenyl]-4-methoxyoxane (CID 19106760) is 4-[3-[4-[difluoro-(4-fluorophenyl)methyl]phenyl]sulfanyl-5-fluorophenyl]-4-methoxyoxane.
What is the SMILES notation for 4-[3-[4-[difluoro-(4-fluorophenyl)methyl]phenyl]sulfanyl-5-fluorophenyl]-4-methoxyoxane?
The canonical SMILES for 4-[3-[4-[difluoro-(4-fluorophenyl)methyl]phenyl]sulfanyl-5-fluorophenyl]-4-methoxyoxane is COC1(c2cc(F)cc(Sc3ccc(C(F)(F)c4ccc(F)cc4)cc3)c2)CCOCC1.
What is the InChIKey of 4-[3-[4-[difluoro-(4-fluorophenyl)methyl]phenyl]sulfanyl-5-fluorophenyl]-4-methoxyoxane?
The InChIKey is OPHGQYRYTLTLFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F4O2S/c1-30-24(10-12-31-13-11-24)19-14-21(27)16-23(15-19)32-22-8-4-18(5-9-22)25(28,29)17-2-6-20(26)7-3-17/h2-9,14-16H,10-13H2,1H3.
What are the key properties of 4-[3-[4-[difluoro-(4-fluorophenyl)methyl]phenyl]sulfanyl-5-fluorophenyl]-4-methoxyoxane?
4-[3-[4-[difluoro-(4-fluorophenyl)methyl]phenyl]sulfanyl-5-fluorophenyl]-4-methoxyoxane has a molecular weight of 462.51 g/mol, XLogP of 6.91, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-[difluoro-(4-fluorophenyl)methyl]phenyl]sulfanyl-5-fluorophenyl]-4-methoxyoxane is sourced from PubChem (CID 19106760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).