4-(difluoromethyl)-5-(3,5-difluorophenoxy)-2-fluoro-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-ol

C15H9F5O4S — CID 118183656

IUPAC4-(difluoromethyl)-5-(3,5-difluorophenoxy)-2-fluoro-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-ol
SMILESO=S1(=O)c2ccc(Oc3cc(F)cc(F)c3)c(C(F)F)c2C(O)C1F
InChIInChI=1S/C15H9F5O4S/c16-6-3-7(17)5-8(4-6)24-9-1-2-10-12(11(9)14(18)19)13(21)15(20)25(10,22)23/h1-5,13-15,21H
InChIKeyGDQLBMVYHLGGPS-UHFFFAOYSA-N
MW380.29 g/mol
LogP3.81
Rot. Bonds3

About 4-(difluoromethyl)-5-(3,5-difluorophenoxy)-2-fluoro-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-ol

4-(difluoromethyl)-5-(3,5-difluorophenoxy)-2-fluoro-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-ol (PubChem CID 118183656) has the molecular formula C15H9F5O4S and a molecular weight of 380.29 g/mol. Its IUPAC name is 4-(difluoromethyl)-5-(3,5-difluorophenoxy)-2-fluoro-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-ol.

Molecular Properties

Compound Name4-(difluoromethyl)-5-(3,5-difluorophenoxy)-2-fluoro-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-ol
PubChem CID118183656
Molecular FormulaC15H9F5O4S
Molecular Weight380.29 g/mol
Exact Mass380.01
IUPAC Name4-(difluoromethyl)-5-(3,5-difluorophenoxy)-2-fluoro-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-ol
SMILESO=S1(=O)c2ccc(Oc3cc(F)cc(F)c3)c(C(F)F)c2C(O)C1F
InChIInChI=1S/C15H9F5O4S/c16-6-3-7(17)5-8(4-6)24-9-1-2-10-12(11(9)14(18)19)13(21)15(20)25(10,22)23/h1-5,13-15,21H
InChIKeyGDQLBMVYHLGGPS-UHFFFAOYSA-N
XLogP3.81
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.29
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(difluoromethyl)-5-(3,5-difluorophenoxy)-2-fluoro-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-ol?
The IUPAC name of 4-(difluoromethyl)-5-(3,5-difluorophenoxy)-2-fluoro-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-ol (CID 118183656) is 4-(difluoromethyl)-5-(3,5-difluorophenoxy)-2-fluoro-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-ol.
What is the SMILES notation for 4-(difluoromethyl)-5-(3,5-difluorophenoxy)-2-fluoro-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-ol?
The canonical SMILES for 4-(difluoromethyl)-5-(3,5-difluorophenoxy)-2-fluoro-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-ol is O=S1(=O)c2ccc(Oc3cc(F)cc(F)c3)c(C(F)F)c2C(O)C1F.
What is the InChIKey of 4-(difluoromethyl)-5-(3,5-difluorophenoxy)-2-fluoro-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-ol?
The InChIKey is GDQLBMVYHLGGPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9F5O4S/c16-6-3-7(17)5-8(4-6)24-9-1-2-10-12(11(9)14(18)19)13(21)15(20)25(10,22)23/h1-5,13-15,21H.
What are the key properties of 4-(difluoromethyl)-5-(3,5-difluorophenoxy)-2-fluoro-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-ol?
4-(difluoromethyl)-5-(3,5-difluorophenoxy)-2-fluoro-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-ol has a molecular weight of 380.29 g/mol, XLogP of 3.81, 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-fluoro-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-ol is sourced from PubChem (CID 118183656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).