1,2,3,4,5-pentafluoro-6-[(2,3,4,5,6-pentafluorophenyl)methylsulfanyloxysulfanylmethyl]benzene

C14H4F10OS2 — CID 174586735

IUPAC1,2,3,4,5-pentafluoro-6-[(2,3,4,5,6-pentafluorophenyl)methylsulfanyloxysulfanylmethyl]benzene
SMILESFc1c(F)c(F)c(CSOSCc2c(F)c(F)c(F)c(F)c2F)c(F)c1F
InChIInChI=1S/C14H4F10OS2/c15-5-3(6(16)10(20)13(23)9(5)19)1-26-25-27-2-4-7(17)11(21)14(24)12(22)8(4)18/h1-2H2
InChIKeyDSRUOZGVOJZGNA-UHFFFAOYSA-N
MW442.30 g/mol
LogP6.09
Rot. Bonds6

About 1,2,3,4,5-pentafluoro-6-[(2,3,4,5,6-pentafluorophenyl)methylsulfanyloxysulfanylmethyl]benzene

1,2,3,4,5-pentafluoro-6-[(2,3,4,5,6-pentafluorophenyl)methylsulfanyloxysulfanylmethyl]benzene (PubChem CID 174586735) has the molecular formula C14H4F10OS2 and a molecular weight of 442.30 g/mol. Its IUPAC name is 1,2,3,4,5-pentafluoro-6-[(2,3,4,5,6-pentafluorophenyl)methylsulfanyloxysulfanylmethyl]benzene.

Molecular Properties

Compound Name1,2,3,4,5-pentafluoro-6-[(2,3,4,5,6-pentafluorophenyl)methylsulfanyloxysulfanylmethyl]benzene
PubChem CID174586735
Molecular FormulaC14H4F10OS2
Molecular Weight442.30 g/mol
Exact Mass441.95
IUPAC Name1,2,3,4,5-pentafluoro-6-[(2,3,4,5,6-pentafluorophenyl)methylsulfanyloxysulfanylmethyl]benzene
SMILESFc1c(F)c(F)c(CSOSCc2c(F)c(F)c(F)c(F)c2F)c(F)c1F
InChIInChI=1S/C14H4F10OS2/c15-5-3(6(16)10(20)13(23)9(5)19)1-26-25-27-2-4-7(17)11(21)14(24)12(22)8(4)18/h1-2H2
InChIKeyDSRUOZGVOJZGNA-UHFFFAOYSA-N
XLogP6.09
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.30
LogP ≤ 56.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(ethylsulfanylmethyl)-2,3,4,5,6-pentafluorobenzene
CID 87154343
bis[(2,3,4,5,6-pentafluorophenyl)methylsulfanyl]methanethione
CID 132601048
1,2,3,4,5-pentafluoro-6-(2,2,2-trifluoroethylsulfanylmethyl)benzene
CID 87128446
[amino-[(2,3,4,5,6-pentafluorophenyl)methylsulfanyl]methylidene]-dimethylazanium
CID 134110625
1,2,3,4,5-pentafluoro-6-[(2,3,4,5,6-pentafluorophenyl)methoxymethyl]benzene
CID 12954709
(2,3,4,5,6-pentafluorophenyl)methyl N,N-dimethylcarbamodithioate
CID 71371301
3-[(2,3,4,5,6-pentafluorophenyl)methylsulfanyl]butan-1-amine
CID 66228124
bis(2-ethylbutoxy)-[(2,3,4,5,6-pentafluorophenyl)methylsulfanyl]-sulfanylidene-λ5-phosphane
CID 102462109
CID 87533777
CID 87533777
1,2,3,4,5-pentafluoro-6-(methylperoxymethyl)benzene
CID 58861663
2-[(2,3,4,5,6-pentafluorophenyl)methylsulfanyl]butanoic acid
CID 105352841
[4-[(2,3,4,5,6-pentafluorophenyl)methylsulfanyl]phenyl]boronic acid
CID 141447881

Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,5-pentafluoro-6-[(2,3,4,5,6-pentafluorophenyl)methylsulfanyloxysulfanylmethyl]benzene?
The IUPAC name of 1,2,3,4,5-pentafluoro-6-[(2,3,4,5,6-pentafluorophenyl)methylsulfanyloxysulfanylmethyl]benzene (CID 174586735) is 1,2,3,4,5-pentafluoro-6-[(2,3,4,5,6-pentafluorophenyl)methylsulfanyloxysulfanylmethyl]benzene.
What is the SMILES notation for 1,2,3,4,5-pentafluoro-6-[(2,3,4,5,6-pentafluorophenyl)methylsulfanyloxysulfanylmethyl]benzene?
The canonical SMILES for 1,2,3,4,5-pentafluoro-6-[(2,3,4,5,6-pentafluorophenyl)methylsulfanyloxysulfanylmethyl]benzene is Fc1c(F)c(F)c(CSOSCc2c(F)c(F)c(F)c(F)c2F)c(F)c1F.
What is the InChIKey of 1,2,3,4,5-pentafluoro-6-[(2,3,4,5,6-pentafluorophenyl)methylsulfanyloxysulfanylmethyl]benzene?
The InChIKey is DSRUOZGVOJZGNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H4F10OS2/c15-5-3(6(16)10(20)13(23)9(5)19)1-26-25-27-2-4-7(17)11(21)14(24)12(22)8(4)18/h1-2H2.
What are the key properties of 1,2,3,4,5-pentafluoro-6-[(2,3,4,5,6-pentafluorophenyl)methylsulfanyloxysulfanylmethyl]benzene?
1,2,3,4,5-pentafluoro-6-[(2,3,4,5,6-pentafluorophenyl)methylsulfanyloxysulfanylmethyl]benzene has a molecular weight of 442.30 g/mol, XLogP of 6.09, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4,5-pentafluoro-6-[(2,3,4,5,6-pentafluorophenyl)methylsulfanyloxysulfanylmethyl]benzene is sourced from PubChem (CID 174586735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).