4-(difluoromethyl)-5-(3,5-difluorophenoxy)-2,2-difluoro-1-imino-1-oxo-3H-1-benzothiophen-3-ol

C15H9F6NO3S — CID 118183716

IUPAC4-(difluoromethyl)-5-(3,5-difluorophenoxy)-2,2-difluoro-1-imino-1-oxo-3H-1-benzothiophen-3-ol
SMILES[H]N=S1(=O)c2ccc(Oc3cc(F)cc(F)c3)c(C(F)F)c2C(O)C1(F)F
InChIInChI=1S/C15H9F6NO3S/c16-6-3-7(17)5-8(4-6)25-9-1-2-10-12(11(9)14(18)19)13(23)15(20,21)26(10,22)24/h1-5,13-14,22-23H
InChIKeyPSVNJHZQUIAHAZ-UHFFFAOYSA-N
MW397.30 g/mol
LogP4.74
Rot. Bonds3

About 4-(difluoromethyl)-5-(3,5-difluorophenoxy)-2,2-difluoro-1-imino-1-oxo-3H-1-benzothiophen-3-ol

4-(difluoromethyl)-5-(3,5-difluorophenoxy)-2,2-difluoro-1-imino-1-oxo-3H-1-benzothiophen-3-ol (PubChem CID 118183716) has the molecular formula C15H9F6NO3S and a molecular weight of 397.30 g/mol. Its IUPAC name is 4-(difluoromethyl)-5-(3,5-difluorophenoxy)-2,2-difluoro-1-imino-1-oxo-3H-1-benzothiophen-3-ol.

Molecular Properties

Compound Name4-(difluoromethyl)-5-(3,5-difluorophenoxy)-2,2-difluoro-1-imino-1-oxo-3H-1-benzothiophen-3-ol
PubChem CID118183716
Molecular FormulaC15H9F6NO3S
Molecular Weight397.30 g/mol
Exact Mass397.02
IUPAC Name4-(difluoromethyl)-5-(3,5-difluorophenoxy)-2,2-difluoro-1-imino-1-oxo-3H-1-benzothiophen-3-ol
SMILES[H]N=S1(=O)c2ccc(Oc3cc(F)cc(F)c3)c(C(F)F)c2C(O)C1(F)F
InChIInChI=1S/C15H9F6NO3S/c16-6-3-7(17)5-8(4-6)25-9-1-2-10-12(11(9)14(18)19)13(23)15(20,21)26(10,22)24/h1-5,13-14,22-23H
InChIKeyPSVNJHZQUIAHAZ-UHFFFAOYSA-N
XLogP4.74
TPSA70.38 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.30
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-(difluoromethyl)-5-(3,5-difluorophenoxy)-2,2-difluoro-1-imino-1-oxo-3H-1-benzothiophen-3-ol with MolForge

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Related Compounds

HIF-2alpha-IN-1
CID 91810395
4-(Difluoromethyl)-5-(3,5-difluorophenoxy)-2,2-difluoro-3-hydroxy-2,3-dihydrobenzo[b]thiophene 1,1-dioxide
CID 118164921
5-(3-chloro-5-fluorophenoxy)-2,2-difluoro-4-methyl-1,1-dioxo-3H-1-benzothiophen-3-ol
CID 118165056
5-(3-Chloro-5-fluorophenoxy)-4-(difluoromethyl)-2,2-difluoro-3-hydroxy-2,3-dihydrobenzo[b]thiophene 1,1-dioxide
CID 118165096
3-[[4-(difluoromethyl)-2,2-difluoro-3-hydroxy-1,1-dioxo-3H-benzothiophen-5-yl]oxy]-5-fluoro-benzonitrile
CID 118183707
5-(3-Chloro-5-fluorophenoxy)-2,2-difluoro-3-hydroxy-4-(trifluoromethyl)-2,3-dihydrobenzo[b]thiophene 1,1-dioxide
CID 118183719
(1S)-4-(3,5-difluorophenoxy)-2,2-difluoro-7-(fluoromethylsulfonyl)-1,3-dihydroinden-1-ol
CID 117947055
3-[[(3S)-4-(difluoromethyl)-2,2-difluoro-3-hydroxy-1,1-dioxo-3H-benzothiophen-5-yl]oxy]-5-fluoro-benzonitrile
CID 118183808
5-(Difluoromethyl)-6-(3,5-difluorophenoxy)-4-hydroxythiochromane 1,1-dioxide
CID 121269926
4-(difluoromethylsulfonyl)-7-(3,5-difluorophenoxy)-2,3-dihydro-1H-inden-2-ol
CID 117942362
4-(difluoromethylsulfonyl)-7-(3,5-difluorophenoxy)-1H-indene
CID 117942501
4-(4-fluorophenoxy)-7-(trifluoromethylsulfonyl)-2,3-dihydro-1H-inden-1-ol
CID 117942649

Frequently Asked Questions

What is the IUPAC name of 4-(difluoromethyl)-5-(3,5-difluorophenoxy)-2,2-difluoro-1-imino-1-oxo-3H-1-benzothiophen-3-ol?
The IUPAC name of 4-(difluoromethyl)-5-(3,5-difluorophenoxy)-2,2-difluoro-1-imino-1-oxo-3H-1-benzothiophen-3-ol (CID 118183716) is 4-(difluoromethyl)-5-(3,5-difluorophenoxy)-2,2-difluoro-1-imino-1-oxo-3H-1-benzothiophen-3-ol.
What is the SMILES notation for 4-(difluoromethyl)-5-(3,5-difluorophenoxy)-2,2-difluoro-1-imino-1-oxo-3H-1-benzothiophen-3-ol?
The canonical SMILES for 4-(difluoromethyl)-5-(3,5-difluorophenoxy)-2,2-difluoro-1-imino-1-oxo-3H-1-benzothiophen-3-ol is [H]N=S1(=O)c2ccc(Oc3cc(F)cc(F)c3)c(C(F)F)c2C(O)C1(F)F.
What is the InChIKey of 4-(difluoromethyl)-5-(3,5-difluorophenoxy)-2,2-difluoro-1-imino-1-oxo-3H-1-benzothiophen-3-ol?
The InChIKey is PSVNJHZQUIAHAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9F6NO3S/c16-6-3-7(17)5-8(4-6)25-9-1-2-10-12(11(9)14(18)19)13(23)15(20,21)26(10,22)24/h1-5,13-14,22-23H.
What are the key properties of 4-(difluoromethyl)-5-(3,5-difluorophenoxy)-2,2-difluoro-1-imino-1-oxo-3H-1-benzothiophen-3-ol?
4-(difluoromethyl)-5-(3,5-difluorophenoxy)-2,2-difluoro-1-imino-1-oxo-3H-1-benzothiophen-3-ol has a molecular weight of 397.30 g/mol, XLogP of 4.74, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(difluoromethyl)-5-(3,5-difluorophenoxy)-2,2-difluoro-1-imino-1-oxo-3H-1-benzothiophen-3-ol is sourced from PubChem (CID 118183716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).