1-[[difluoro-(2,3,4,5,6-pentafluorophenyl)methyl]sulfanyl-difluoromethyl]-2,3,4,5,6-pentafluorobenzene

C14F14S — CID 129161534

IUPAC1-[[difluoro-(2,3,4,5,6-pentafluorophenyl)methyl]sulfanyl-difluoromethyl]-2,3,4,5,6-pentafluorobenzene
SMILESFc1c(F)c(F)c(C(F)(F)SC(F)(F)c2c(F)c(F)c(F)c(F)c2F)c(F)c1F
InChIInChI=1S/C14F14S/c15-3-1(4(16)8(20)11(23)7(3)19)13(25,26)29-14(27,28)2-5(17)9(21)12(24)10(22)6(2)18
InChIKeyBCKIQUFGXZFFPT-UHFFFAOYSA-N
MW466.19 g/mol
LogP6.61
Rot. Bonds4

About 1-[[difluoro-(2,3,4,5,6-pentafluorophenyl)methyl]sulfanyl-difluoromethyl]-2,3,4,5,6-pentafluorobenzene

1-[[difluoro-(2,3,4,5,6-pentafluorophenyl)methyl]sulfanyl-difluoromethyl]-2,3,4,5,6-pentafluorobenzene (PubChem CID 129161534) has the molecular formula C14F14S and a molecular weight of 466.19 g/mol. Its IUPAC name is 1-[[difluoro-(2,3,4,5,6-pentafluorophenyl)methyl]sulfanyl-difluoromethyl]-2,3,4,5,6-pentafluorobenzene.

Molecular Properties

Compound Name1-[[difluoro-(2,3,4,5,6-pentafluorophenyl)methyl]sulfanyl-difluoromethyl]-2,3,4,5,6-pentafluorobenzene
PubChem CID129161534
Molecular FormulaC14F14S
Molecular Weight466.19 g/mol
Exact Mass465.95
IUPAC Name1-[[difluoro-(2,3,4,5,6-pentafluorophenyl)methyl]sulfanyl-difluoromethyl]-2,3,4,5,6-pentafluorobenzene
SMILESFc1c(F)c(F)c(C(F)(F)SC(F)(F)c2c(F)c(F)c(F)c(F)c2F)c(F)c1F
InChIInChI=1S/C14F14S/c15-3-1(4(16)8(20)11(23)7(3)19)13(25,26)29-14(27,28)2-5(17)9(21)12(24)10(22)6(2)18
InChIKeyBCKIQUFGXZFFPT-UHFFFAOYSA-N
XLogP6.61
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.19
LogP ≤ 56.61
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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Related Compounds

1,2,3,4,5-pentafluoro-6-[1,2,2,2-tetrafluoro-1-(2,3,4,5,6-pentafluorophenyl)ethyl]benzene
CID 91743957
1-[dichloro(fluoro)methyl]-2,3,4,5,6-pentafluorobenzene
CID 13416590
1,2,3,4,5-pentafluoro-6-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]sulfanylbenzene
CID 177256045
ethane;1,2,3,5-tetrafluoro-4,6-bis(trifluoromethyl)benzene
CID 145102025
1,2,3,4,5,6,8-heptafluoro-7-(trifluoromethyl)naphthalene
CID 4313794
2,3,4,5-tetrafluoro-6-(trifluoromethyl)phenol
CID 90973259
1,2,3,4-tetrafluoro-5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-6-[2,3,4,5-tetrafluoro-6-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)phenyl]sulfanylbenzene
CID 139824296
N,N,1,1-tetrafluoro-2,2,2-tris(2,3,4,5,6-pentafluorophenyl)ethanamine
CID 171479860
1-[(2S)-2,3-dibromo-1,1,2,3,3-pentafluoropropyl]-2,3,4,5,6-pentafluorobenzene
CID 98114468
1-(1,1-dichloroethyl)-2,3,4,5,6-pentafluorobenzene
CID 23272706
1,2,3,5-tetrafluoro-4-[2,3,4,6-tetrafluoro-5-(trifluoromethyl)phenoxy]-6-(trifluoromethyl)benzene
CID 174560482
1,5-dichloro-2,3,4-trifluoro-6-(trifluoromethylsulfanyl)benzene
CID 118807826

Frequently Asked Questions

What is the IUPAC name of 1-[[difluoro-(2,3,4,5,6-pentafluorophenyl)methyl]sulfanyl-difluoromethyl]-2,3,4,5,6-pentafluorobenzene?
The IUPAC name of 1-[[difluoro-(2,3,4,5,6-pentafluorophenyl)methyl]sulfanyl-difluoromethyl]-2,3,4,5,6-pentafluorobenzene (CID 129161534) is 1-[[difluoro-(2,3,4,5,6-pentafluorophenyl)methyl]sulfanyl-difluoromethyl]-2,3,4,5,6-pentafluorobenzene.
What is the SMILES notation for 1-[[difluoro-(2,3,4,5,6-pentafluorophenyl)methyl]sulfanyl-difluoromethyl]-2,3,4,5,6-pentafluorobenzene?
The canonical SMILES for 1-[[difluoro-(2,3,4,5,6-pentafluorophenyl)methyl]sulfanyl-difluoromethyl]-2,3,4,5,6-pentafluorobenzene is Fc1c(F)c(F)c(C(F)(F)SC(F)(F)c2c(F)c(F)c(F)c(F)c2F)c(F)c1F.
What is the InChIKey of 1-[[difluoro-(2,3,4,5,6-pentafluorophenyl)methyl]sulfanyl-difluoromethyl]-2,3,4,5,6-pentafluorobenzene?
The InChIKey is BCKIQUFGXZFFPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14F14S/c15-3-1(4(16)8(20)11(23)7(3)19)13(25,26)29-14(27,28)2-5(17)9(21)12(24)10(22)6(2)18.
What are the key properties of 1-[[difluoro-(2,3,4,5,6-pentafluorophenyl)methyl]sulfanyl-difluoromethyl]-2,3,4,5,6-pentafluorobenzene?
1-[[difluoro-(2,3,4,5,6-pentafluorophenyl)methyl]sulfanyl-difluoromethyl]-2,3,4,5,6-pentafluorobenzene has a molecular weight of 466.19 g/mol, XLogP of 6.61, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[difluoro-(2,3,4,5,6-pentafluorophenyl)methyl]sulfanyl-difluoromethyl]-2,3,4,5,6-pentafluorobenzene is sourced from PubChem (CID 129161534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).