[4-[difluoro-(4-methylphenyl)methoxy]-2,6-difluorophenyl]-pentafluoro-λ6-sulfane

C14H9F9OS — CID 21363258

IUPAC[4-[difluoro-(4-methylphenyl)methoxy]-2,6-difluorophenyl]-pentafluoro-λ6-sulfane
SMILESCc1ccc(C(F)(F)Oc2cc(F)c(S(F)(F)(F)(F)F)c(F)c2)cc1
InChIInChI=1S/C14H9F9OS/c1-8-2-4-9(5-3-8)14(17,18)24-10-6-11(15)13(12(16)7-10)25(19,20,21,22)23/h2-7H,1H3
InChIKeyLHCOTLGAVURUAM-UHFFFAOYSA-N
MW396.27 g/mol
LogP7.06
Rot. Bonds4

About [4-[difluoro-(4-methylphenyl)methoxy]-2,6-difluorophenyl]-pentafluoro-λ6-sulfane

[4-[difluoro-(4-methylphenyl)methoxy]-2,6-difluorophenyl]-pentafluoro-λ6-sulfane (PubChem CID 21363258) has the molecular formula C14H9F9OS and a molecular weight of 396.27 g/mol. Its IUPAC name is [4-[difluoro-(4-methylphenyl)methoxy]-2,6-difluorophenyl]-pentafluoro-λ6-sulfane.

Molecular Properties

Compound Name[4-[difluoro-(4-methylphenyl)methoxy]-2,6-difluorophenyl]-pentafluoro-λ6-sulfane
PubChem CID21363258
Molecular FormulaC14H9F9OS
Molecular Weight396.27 g/mol
Exact Mass396.02
IUPAC Name[4-[difluoro-(4-methylphenyl)methoxy]-2,6-difluorophenyl]-pentafluoro-λ6-sulfane
SMILESCc1ccc(C(F)(F)Oc2cc(F)c(S(F)(F)(F)(F)F)c(F)c2)cc1
InChIInChI=1S/C14H9F9OS/c1-8-2-4-9(5-3-8)14(17,18)24-10-6-11(15)13(12(16)7-10)25(19,20,21,22)23/h2-7H,1H3
InChIKeyLHCOTLGAVURUAM-UHFFFAOYSA-N
XLogP7.06
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.27
LogP ≤ 57.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

5-[difluoro-(4-methylphenyl)methoxy]-1,3-difluoro-2-methylbenzene
CID 21138604
4-[difluoro-[4-(4-methylphenyl)phenyl]methoxy]-2-fluoro-1-methylbenzene
CID 21353267
4-[difluoro-(4-methylphenyl)methoxy]-2,6-difluorobenzonitrile;methane
CID 158309078
1-[4-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]phenyl]-2,3-difluoro-4-(4-methylphenyl)benzene
CID 135223713
5-[difluoro-[4-(4-methylphenyl)phenyl]methoxy]-1,3-difluoro-2-[(E)-3,3,3-trifluoroprop-1-enyl]benzene
CID 88999007
1-[difluoro-(4-methylphenoxy)methyl]-2-fluoro-4-methylbenzene;1-[difluoro-(4-methylphenoxy)methyl]-4-methylbenzene;4-[difluoro-(4-methylphenyl)methoxy]-2-fluoro-1-methylbenzene
CID 143266126
[4-[4-[(3,5-difluoro-4-methylphenoxy)-difluoromethyl]phenyl]phenyl]methylsilane
CID 123857740
5-[4-[4-[4-[difluoro-(4-methylphenyl)methoxy]phenyl]-2-fluorophenyl]-2-fluorophenyl]-1,3-difluoro-2-methylbenzene
CID 145464102
1-[4-[difluoro-(4-methylphenoxy)methyl]phenyl]-2-fluoro-4-(4-methylphenyl)benzene;ethane
CID 145331542
1-[difluoro-(4-methylphenoxy)methyl]-4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-2,3-difluorobenzene
CID 129159429
4-[difluoro-(4-propylphenyl)methoxy]-2-fluoro-1-methylbenzene
CID 59933487
2-[difluoro-(4-methylphenoxy)methyl]-1,3-difluoro-5-methylbenzene
CID 21138534

Frequently Asked Questions

What is the IUPAC name of [4-[difluoro-(4-methylphenyl)methoxy]-2,6-difluorophenyl]-pentafluoro-λ6-sulfane?
The IUPAC name of [4-[difluoro-(4-methylphenyl)methoxy]-2,6-difluorophenyl]-pentafluoro-λ6-sulfane (CID 21363258) is [4-[difluoro-(4-methylphenyl)methoxy]-2,6-difluorophenyl]-pentafluoro-λ6-sulfane.
What is the SMILES notation for [4-[difluoro-(4-methylphenyl)methoxy]-2,6-difluorophenyl]-pentafluoro-λ6-sulfane?
The canonical SMILES for [4-[difluoro-(4-methylphenyl)methoxy]-2,6-difluorophenyl]-pentafluoro-λ6-sulfane is Cc1ccc(C(F)(F)Oc2cc(F)c(S(F)(F)(F)(F)F)c(F)c2)cc1.
What is the InChIKey of [4-[difluoro-(4-methylphenyl)methoxy]-2,6-difluorophenyl]-pentafluoro-λ6-sulfane?
The InChIKey is LHCOTLGAVURUAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9F9OS/c1-8-2-4-9(5-3-8)14(17,18)24-10-6-11(15)13(12(16)7-10)25(19,20,21,22)23/h2-7H,1H3.
What are the key properties of [4-[difluoro-(4-methylphenyl)methoxy]-2,6-difluorophenyl]-pentafluoro-λ6-sulfane?
[4-[difluoro-(4-methylphenyl)methoxy]-2,6-difluorophenyl]-pentafluoro-λ6-sulfane has a molecular weight of 396.27 g/mol, XLogP of 7.06, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[difluoro-(4-methylphenyl)methoxy]-2,6-difluorophenyl]-pentafluoro-λ6-sulfane is sourced from PubChem (CID 21363258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).