1-[2,5-bis[3,5-bis(trifluoromethyl)phenyl]-4-[2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)sulfanylphenoxy]phenoxy]-2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)sulfanylbenzene

C46H8F30O2S2 — CID 59341624

IUPAC1-[2,5-bis[3,5-bis(trifluoromethyl)phenyl]-4-[2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)sulfanylphenoxy]phenoxy]-2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)sulfanylbenzene
SMILESFc1c(F)c(F)c(Sc2c(F)c(F)c(Oc3cc(-c4cc(C(F)(F)F)cc(C(F)(F)F)c4)c(Oc4c(F)c(F)c(Sc5c(F)c(F)c(F)c(F)c5F)c(F)c4F)cc3-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)c(F)c2F)c(F)c1F
InChIInChI=1S/C46H8F30O2S2/c47-19-21(49)29(57)39(30(58)22(19)50)79-41-33(61)25(53)37(26(54)34(41)62)77-17-8-16(10-3-13(45(71,72)73)6-14(4-10)46(74,75)76)18(7-15(17)9-1-11(43(65,66)67)5-12(2-9)44(68,69)70)78-38-27(55)35(63)42(36(64)28(38)56)80-40-31(59)23(51)20(48)24(52)32(40)60/h1-8H
InChIKeyYNCVVNGXSFEUOJ-UHFFFAOYSA-N
MW1226.64 g/mol
LogP19.49
Rot. Bonds10

About 1-[2,5-bis[3,5-bis(trifluoromethyl)phenyl]-4-[2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)sulfanylphenoxy]phenoxy]-2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)sulfanylbenzene

1-[2,5-bis[3,5-bis(trifluoromethyl)phenyl]-4-[2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)sulfanylphenoxy]phenoxy]-2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)sulfanylbenzene (PubChem CID 59341624) has the molecular formula C46H8F30O2S2 and a molecular weight of 1226.64 g/mol. Its IUPAC name is 1-[2,5-bis[3,5-bis(trifluoromethyl)phenyl]-4-[2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)sulfanylphenoxy]phenoxy]-2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)sulfanylbenzene.

Molecular Properties

Compound Name1-[2,5-bis[3,5-bis(trifluoromethyl)phenyl]-4-[2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)sulfanylphenoxy]phenoxy]-2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)sulfanylbenzene
PubChem CID59341624
Molecular FormulaC46H8F30O2S2
Molecular Weight1226.64 g/mol
Exact Mass1225.95
IUPAC Name1-[2,5-bis[3,5-bis(trifluoromethyl)phenyl]-4-[2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)sulfanylphenoxy]phenoxy]-2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)sulfanylbenzene
SMILESFc1c(F)c(F)c(Sc2c(F)c(F)c(Oc3cc(-c4cc(C(F)(F)F)cc(C(F)(F)F)c4)c(Oc4c(F)c(F)c(Sc5c(F)c(F)c(F)c(F)c5F)c(F)c4F)cc3-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)c(F)c2F)c(F)c1F
InChIInChI=1S/C46H8F30O2S2/c47-19-21(49)29(57)39(30(58)22(19)50)79-41-33(61)25(53)37(26(54)34(41)62)77-17-8-16(10-3-13(45(71,72)73)6-14(4-10)46(74,75)76)18(7-15(17)9-1-11(43(65,66)67)5-12(2-9)44(68,69)70)78-38-27(55)35(63)42(36(64)28(38)56)80-40-31(59)23(51)20(48)24(52)32(40)60/h1-8H
InChIKeyYNCVVNGXSFEUOJ-UHFFFAOYSA-N
XLogP19.49
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms80
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001226.64
LogP ≤ 519.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2,5-bis[3,5-bis(trifluoromethyl)phenyl]-4-[2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)sulfanylphenoxy]phenoxy]-2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)sulfanylbenzene?
The IUPAC name of 1-[2,5-bis[3,5-bis(trifluoromethyl)phenyl]-4-[2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)sulfanylphenoxy]phenoxy]-2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)sulfanylbenzene (CID 59341624) is 1-[2,5-bis[3,5-bis(trifluoromethyl)phenyl]-4-[2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)sulfanylphenoxy]phenoxy]-2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)sulfanylbenzene.
What is the SMILES notation for 1-[2,5-bis[3,5-bis(trifluoromethyl)phenyl]-4-[2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)sulfanylphenoxy]phenoxy]-2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)sulfanylbenzene?
The canonical SMILES for 1-[2,5-bis[3,5-bis(trifluoromethyl)phenyl]-4-[2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)sulfanylphenoxy]phenoxy]-2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)sulfanylbenzene is Fc1c(F)c(F)c(Sc2c(F)c(F)c(Oc3cc(-c4cc(C(F)(F)F)cc(C(F)(F)F)c4)c(Oc4c(F)c(F)c(Sc5c(F)c(F)c(F)c(F)c5F)c(F)c4F)cc3-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)c(F)c2F)c(F)c1F.
What is the InChIKey of 1-[2,5-bis[3,5-bis(trifluoromethyl)phenyl]-4-[2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)sulfanylphenoxy]phenoxy]-2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)sulfanylbenzene?
The InChIKey is YNCVVNGXSFEUOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H8F30O2S2/c47-19-21(49)29(57)39(30(58)22(19)50)79-41-33(61)25(53)37(26(54)34(41)62)77-17-8-16(10-3-13(45(71,72)73)6-14(4-10)46(74,75)76)18(7-15(17)9-1-11(43(65,66)67)5-12(2-9)44(68,69)70)78-38-27(55)35(63)42(36(64)28(38)56)80-40-31(59)23(51)20(48)24(52)32(40)60/h1-8H.
What are the key properties of 1-[2,5-bis[3,5-bis(trifluoromethyl)phenyl]-4-[2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)sulfanylphenoxy]phenoxy]-2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)sulfanylbenzene?
1-[2,5-bis[3,5-bis(trifluoromethyl)phenyl]-4-[2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)sulfanylphenoxy]phenoxy]-2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)sulfanylbenzene has a molecular weight of 1226.64 g/mol, XLogP of 19.49, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,5-bis[3,5-bis(trifluoromethyl)phenyl]-4-[2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)sulfanylphenoxy]phenoxy]-2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)sulfanylbenzene is sourced from PubChem (CID 59341624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).