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

C30H17F11O8S2 — CID 160860079

IUPAC4-(difluoromethyl)-5-(3,5-difluorophenoxy)-2,2-difluoro-1,1-dioxo-3H-1-benzothiophen-3-ol;4-(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)C1(F)F.O=S1(=O)c2ccc(Oc3cc(F)cc(F)c3)c(C(F)F)c2C(O)C1F
InChIInChI=1S/C15H8F6O4S.C15H9F5O4S/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;16-6-3-7(17)5-8(4-6)24-9-1-2-10-12(11(9)14(18)19)13(21)15(20)25(10,22)23/h1-5,13-14,22H;1-5,13-15,21H
InChIKeySKJCWNDAPBRBIZ-UHFFFAOYSA-N
MW778.57 g/mol
LogP7.92
Rot. Bonds6

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-fluoro-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-ol

4-(difluoromethyl)-5-(3,5-difluorophenoxy)-2,2-difluoro-1,1-dioxo-3H-1-benzothiophen-3-ol;4-(difluoromethyl)-5-(3,5-difluorophenoxy)-2-fluoro-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-ol (PubChem CID 160860079) has the molecular formula C30H17F11O8S2 and a molecular weight of 778.57 g/mol. Its IUPAC name is 4-(difluoromethyl)-5-(3,5-difluorophenoxy)-2,2-difluoro-1,1-dioxo-3H-1-benzothiophen-3-ol;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)-2,2-difluoro-1,1-dioxo-3H-1-benzothiophen-3-ol;4-(difluoromethyl)-5-(3,5-difluorophenoxy)-2-fluoro-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-ol
PubChem CID160860079
Molecular FormulaC30H17F11O8S2
Molecular Weight778.57 g/mol
Exact Mass778.02
IUPAC Name4-(difluoromethyl)-5-(3,5-difluorophenoxy)-2,2-difluoro-1,1-dioxo-3H-1-benzothiophen-3-ol;4-(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)C1(F)F.O=S1(=O)c2ccc(Oc3cc(F)cc(F)c3)c(C(F)F)c2C(O)C1F
InChIInChI=1S/C15H8F6O4S.C15H9F5O4S/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;16-6-3-7(17)5-8(4-6)24-9-1-2-10-12(11(9)14(18)19)13(21)15(20)25(10,22)23/h1-5,13-14,22H;1-5,13-15,21H
InChIKeySKJCWNDAPBRBIZ-UHFFFAOYSA-N
XLogP7.92
TPSA127.20 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500778.57
LogP ≤ 57.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Related Compounds

7-(difluoromethyl)-6-(3,5-difluorophenoxy)-2,2,3-trifluoro-1,3-dihydroinden-1-ol
CID 162518141
[4-(difluoromethyl)-5-(3,5-difluorophenoxy)-3-hydroxy-1-oxo-2,3-dihydro-1-benzothiophen-1-ylidene]cyanamide
CID 158475891
3-[[4-(difluoromethyl)-3-hydroxy-1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl]oxy]-5-fluorobenzonitrile
CID 118183726
N-[(3S)-5-(3-cyano-5-fluorophenoxy)-4-(difluoromethyl)-2,2-difluoro-1,1-dioxo-3H-1-benzothiophen-3-yl]-2-methylpropane-2-sulfinamide
CID 138628507
(3S)-7-(difluoromethyl)-6-(3,5-difluorophenoxy)-2,2,3-trifluoro-3H-1-benzothiophene 1-oxide
CID 166980657
5-(3-chloro-5-fluorophenoxy)-4-(difluoromethyl)-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-amine
CID 118165044
6-(3-chloro-5-fluorophenoxy)-7-(difluoromethyl)-2,2,3,3-tetrafluoro-1H-inden-1-ol
CID 146523507
4-bromo-2,2-difluoro-5-[(5-methoxy-3-pyridinyl)oxy]-1,1-dioxo-3H-1-benzothiophen-3-ol
CID 123388395
(1R,3R)-6-(3-chloro-5-fluorophenoxy)-7-(difluoromethyl)-2,2,3-trifluoro-3H-1-benzothiophene 1-oxide
CID 151802879
(1S,3R)-6-(3-chloro-5-fluorophenoxy)-7-(difluoromethyl)-2,2,3-trifluoro-3H-1-benzothiophene 1-oxide
CID 162780947
3-chloro-7-(difluoromethyl)-6-(3,5-difluorophenoxy)-2,2-difluoro-3H-inden-1-one
CID 166903847
2-chloro-7-(difluoromethyl)-2,3,3-trifluoro-6-(3-fluoro-5-isocyanophenoxy)-1H-inden-1-ol
CID 162493420

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;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)-2,2-difluoro-1,1-dioxo-3H-1-benzothiophen-3-ol;4-(difluoromethyl)-5-(3,5-difluorophenoxy)-2-fluoro-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-ol (CID 160860079) is 4-(difluoromethyl)-5-(3,5-difluorophenoxy)-2,2-difluoro-1,1-dioxo-3H-1-benzothiophen-3-ol;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)-2,2-difluoro-1,1-dioxo-3H-1-benzothiophen-3-ol;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)-2,2-difluoro-1,1-dioxo-3H-1-benzothiophen-3-ol;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)C1(F)F.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)-2,2-difluoro-1,1-dioxo-3H-1-benzothiophen-3-ol;4-(difluoromethyl)-5-(3,5-difluorophenoxy)-2-fluoro-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-ol?
The InChIKey is SKJCWNDAPBRBIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8F6O4S.C15H9F5O4S/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;16-6-3-7(17)5-8(4-6)24-9-1-2-10-12(11(9)14(18)19)13(21)15(20)25(10,22)23/h1-5,13-14,22H;1-5,13-15,21H.
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-fluoro-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-ol?
4-(difluoromethyl)-5-(3,5-difluorophenoxy)-2,2-difluoro-1,1-dioxo-3H-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 778.57 g/mol, XLogP of 7.92, 6 rotatable bonds, 2 hydrogen bond donors, and 8 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;4-(difluoromethyl)-5-(3,5-difluorophenoxy)-2-fluoro-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-ol is sourced from PubChem (CID 160860079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).