1,2,3,4,5-pentafluoro-6-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]sulfanylbenzene

C13F12S — CID 177256045

IUPAC1,2,3,4,5-pentafluoro-6-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]sulfanylbenzene
SMILESFc1c(F)c(F)c(Sc2c(F)c(F)c(C(F)(F)F)c(F)c2F)c(F)c1F
InChIInChI=1S/C13F12S/c14-2-1(13(23,24)25)3(15)8(20)11(7(2)19)26-12-9(21)5(17)4(16)6(18)10(12)22
InChIKeyOEUPHPKIYVVPQB-UHFFFAOYSA-N
MW416.19 g/mol
LogP6.11
Rot. Bonds2

About 1,2,3,4,5-pentafluoro-6-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]sulfanylbenzene

1,2,3,4,5-pentafluoro-6-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]sulfanylbenzene (PubChem CID 177256045) has the molecular formula C13F12S and a molecular weight of 416.19 g/mol. Its IUPAC name is 1,2,3,4,5-pentafluoro-6-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]sulfanylbenzene.

Molecular Properties

Compound Name1,2,3,4,5-pentafluoro-6-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]sulfanylbenzene
PubChem CID177256045
Molecular FormulaC13F12S
Molecular Weight416.19 g/mol
Exact Mass415.95
IUPAC Name1,2,3,4,5-pentafluoro-6-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]sulfanylbenzene
SMILESFc1c(F)c(F)c(Sc2c(F)c(F)c(C(F)(F)F)c(F)c2F)c(F)c1F
InChIInChI=1S/C13F12S/c14-2-1(13(23,24)25)3(15)8(20)11(7(2)19)26-12-9(21)5(17)4(16)6(18)10(12)22
InChIKeyOEUPHPKIYVVPQB-UHFFFAOYSA-N
XLogP6.11
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.19
LogP ≤ 56.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 1,2,3,4,5-pentafluoro-6-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]sulfanylbenzene?
The IUPAC name of 1,2,3,4,5-pentafluoro-6-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]sulfanylbenzene (CID 177256045) is 1,2,3,4,5-pentafluoro-6-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]sulfanylbenzene.
What is the SMILES notation for 1,2,3,4,5-pentafluoro-6-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]sulfanylbenzene?
The canonical SMILES for 1,2,3,4,5-pentafluoro-6-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]sulfanylbenzene is Fc1c(F)c(F)c(Sc2c(F)c(F)c(C(F)(F)F)c(F)c2F)c(F)c1F.
What is the InChIKey of 1,2,3,4,5-pentafluoro-6-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]sulfanylbenzene?
The InChIKey is OEUPHPKIYVVPQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13F12S/c14-2-1(13(23,24)25)3(15)8(20)11(7(2)19)26-12-9(21)5(17)4(16)6(18)10(12)22.
What are the key properties of 1,2,3,4,5-pentafluoro-6-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]sulfanylbenzene?
1,2,3,4,5-pentafluoro-6-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]sulfanylbenzene has a molecular weight of 416.19 g/mol, XLogP of 6.11, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4,5-pentafluoro-6-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]sulfanylbenzene is sourced from PubChem (CID 177256045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).