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

C16H12F4O4S — CID 121269813

IUPAC4-(difluoromethyl)-2,2-difluoro-1,1-dioxo-5-phenylmethoxy-3H-1-benzothiophen-3-ol
SMILESO=S1(=O)c2ccc(OCc3ccccc3)c(C(F)F)c2C(O)C1(F)F
InChIInChI=1S/C16H12F4O4S/c17-15(18)12-10(24-8-9-4-2-1-3-5-9)6-7-11-13(12)14(21)16(19,20)25(11,22)23/h1-7,14-15,21H,8H2
InChIKeyPHMQBACWGMORLL-UHFFFAOYSA-N
MW376.33 g/mol
LogP3.62
Rot. Bonds4

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

4-(difluoromethyl)-2,2-difluoro-1,1-dioxo-5-phenylmethoxy-3H-1-benzothiophen-3-ol (PubChem CID 121269813) has the molecular formula C16H12F4O4S and a molecular weight of 376.33 g/mol. Its IUPAC name is 4-(difluoromethyl)-2,2-difluoro-1,1-dioxo-5-phenylmethoxy-3H-1-benzothiophen-3-ol.

Molecular Properties

Compound Name4-(difluoromethyl)-2,2-difluoro-1,1-dioxo-5-phenylmethoxy-3H-1-benzothiophen-3-ol
PubChem CID121269813
Molecular FormulaC16H12F4O4S
Molecular Weight376.33 g/mol
Exact Mass376.04
IUPAC Name4-(difluoromethyl)-2,2-difluoro-1,1-dioxo-5-phenylmethoxy-3H-1-benzothiophen-3-ol
SMILESO=S1(=O)c2ccc(OCc3ccccc3)c(C(F)F)c2C(O)C1(F)F
InChIInChI=1S/C16H12F4O4S/c17-15(18)12-10(24-8-9-4-2-1-3-5-9)6-7-11-13(12)14(21)16(19,20)25(11,22)23/h1-7,14-15,21H,8H2
InChIKeyPHMQBACWGMORLL-UHFFFAOYSA-N
XLogP3.62
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.33
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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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
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

Frequently Asked Questions

What is the IUPAC name of 4-(difluoromethyl)-2,2-difluoro-1,1-dioxo-5-phenylmethoxy-3H-1-benzothiophen-3-ol?
The IUPAC name of 4-(difluoromethyl)-2,2-difluoro-1,1-dioxo-5-phenylmethoxy-3H-1-benzothiophen-3-ol (CID 121269813) is 4-(difluoromethyl)-2,2-difluoro-1,1-dioxo-5-phenylmethoxy-3H-1-benzothiophen-3-ol.
What is the SMILES notation for 4-(difluoromethyl)-2,2-difluoro-1,1-dioxo-5-phenylmethoxy-3H-1-benzothiophen-3-ol?
The canonical SMILES for 4-(difluoromethyl)-2,2-difluoro-1,1-dioxo-5-phenylmethoxy-3H-1-benzothiophen-3-ol is O=S1(=O)c2ccc(OCc3ccccc3)c(C(F)F)c2C(O)C1(F)F.
What is the InChIKey of 4-(difluoromethyl)-2,2-difluoro-1,1-dioxo-5-phenylmethoxy-3H-1-benzothiophen-3-ol?
The InChIKey is PHMQBACWGMORLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F4O4S/c17-15(18)12-10(24-8-9-4-2-1-3-5-9)6-7-11-13(12)14(21)16(19,20)25(11,22)23/h1-7,14-15,21H,8H2.
What are the key properties of 4-(difluoromethyl)-2,2-difluoro-1,1-dioxo-5-phenylmethoxy-3H-1-benzothiophen-3-ol?
4-(difluoromethyl)-2,2-difluoro-1,1-dioxo-5-phenylmethoxy-3H-1-benzothiophen-3-ol has a molecular weight of 376.33 g/mol, XLogP of 3.62, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(difluoromethyl)-2,2-difluoro-1,1-dioxo-5-phenylmethoxy-3H-1-benzothiophen-3-ol is sourced from PubChem (CID 121269813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).