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

C15H8F6O4S — CID 118164921

IUPAC4-(difluoromethyl)-5-(3,5-difluorophenoxy)-2,2-difluoro-1,1-dioxo-3H-1-benzothiophen-3-ol
SMILESO=S1(=O)c2ccc(Oc3cc(F)cc(F)c3)c(C(F)F)c2C(O)C1(F)F
InChIInChI=1S/C15H8F6O4S/c16-6-3-7(17)5-8(4-6)25-9-1-2-10-12(11(9)14(18)19)13(22)15(20,21)26(10,23)24/h1-5,13-14,22H
InChIKeyFBBOQBWKDLBPEF-UHFFFAOYSA-N
MW398.28 g/mol
LogP4.11
Rot. Bonds3

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

4-(difluoromethyl)-5-(3,5-difluorophenoxy)-2,2-difluoro-1,1-dioxo-3H-1-benzothiophen-3-ol (PubChem CID 118164921) has the molecular formula C15H8F6O4S and a molecular weight of 398.28 g/mol. Its IUPAC name is 4-(difluoromethyl)-5-(3,5-difluorophenoxy)-2,2-difluoro-1,1-dioxo-3H-1-benzothiophen-3-ol.

Molecular Properties

Compound Name4-(difluoromethyl)-5-(3,5-difluorophenoxy)-2,2-difluoro-1,1-dioxo-3H-1-benzothiophen-3-ol
PubChem CID118164921
Molecular FormulaC15H8F6O4S
Molecular Weight398.28 g/mol
Exact Mass398.00
IUPAC Name4-(difluoromethyl)-5-(3,5-difluorophenoxy)-2,2-difluoro-1,1-dioxo-3H-1-benzothiophen-3-ol
SMILESO=S1(=O)c2ccc(Oc3cc(F)cc(F)c3)c(C(F)F)c2C(O)C1(F)F
InChIInChI=1S/C15H8F6O4S/c16-6-3-7(17)5-8(4-6)25-9-1-2-10-12(11(9)14(18)19)13(22)15(20,21)26(10,23)24/h1-5,13-14,22H
InChIKeyFBBOQBWKDLBPEF-UHFFFAOYSA-N
XLogP4.11
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.28
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

PT-2385
CID 91754484
PT2399
CID 91663289
HIF-2alpha-IN-1
CID 91810395
PT-2385 R-Enantiomer
CID 117942590
3-[[(1S)-7-ethylsulfonyl-2,2-difluoro-1-hydroxy-1,3-dihydroinden-4-yl]oxy]-5-fluorobenzonitrile
CID 117942651
3-[[(1S)-2,2-difluoro-7-(fluoromethylsulfonyl)-1-hydroxy-1,3-dihydroinden-4-yl]oxy]-5-fluorobenzonitrile
CID 117947049
(Rac)-PT2399
CID 117947087
3-[[(1S)-2,2-difluoro-1-hydroxy-7-(trifluoromethylsulfonyl)-1,3-dihydroinden-4-yl]oxy]-5-fluorobenzonitrile
CID 117947092
3-fluoro-5-[[(1S,3R)-2,2,3-trifluoro-1-hydroxy-7-methylsulfonyl-1,3-dihydroinden-4-yl]oxy]benzonitrile
CID 117947096
4-(3-Chloro-5-fluorophenoxy)-7-(difluoromethylsulfonyl)-2,2-difluoro-1,3-dihydroinden-1-ol
CID 117947117
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

Frequently Asked Questions

What is the IUPAC name of 4-(difluoromethyl)-5-(3,5-difluorophenoxy)-2,2-difluoro-1,1-dioxo-3H-1-benzothiophen-3-ol?
The IUPAC name of 4-(difluoromethyl)-5-(3,5-difluorophenoxy)-2,2-difluoro-1,1-dioxo-3H-1-benzothiophen-3-ol (CID 118164921) is 4-(difluoromethyl)-5-(3,5-difluorophenoxy)-2,2-difluoro-1,1-dioxo-3H-1-benzothiophen-3-ol.
What is the SMILES notation for 4-(difluoromethyl)-5-(3,5-difluorophenoxy)-2,2-difluoro-1,1-dioxo-3H-1-benzothiophen-3-ol?
The canonical SMILES for 4-(difluoromethyl)-5-(3,5-difluorophenoxy)-2,2-difluoro-1,1-dioxo-3H-1-benzothiophen-3-ol is O=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-1,1-dioxo-3H-1-benzothiophen-3-ol?
The InChIKey is FBBOQBWKDLBPEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8F6O4S/c16-6-3-7(17)5-8(4-6)25-9-1-2-10-12(11(9)14(18)19)13(22)15(20,21)26(10,23)24/h1-5,13-14,22H.
What are the key properties of 4-(difluoromethyl)-5-(3,5-difluorophenoxy)-2,2-difluoro-1,1-dioxo-3H-1-benzothiophen-3-ol?
4-(difluoromethyl)-5-(3,5-difluorophenoxy)-2,2-difluoro-1,1-dioxo-3H-1-benzothiophen-3-ol has a molecular weight of 398.28 g/mol, XLogP of 4.11, 3 rotatable bonds, 1 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-1,1-dioxo-3H-1-benzothiophen-3-ol is sourced from PubChem (CID 118164921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).