(1S,3R)-6-(3-chloro-5-fluorophenoxy)-7-(difluoromethyl)-2,2,3-trifluoro-3H-1-benzothiophene 1-oxide

C15H7ClF6O2S — CID 162780947

IUPAC(1S,3R)-6-(3-chloro-5-fluorophenoxy)-7-(difluoromethyl)-2,2,3-trifluoro-3H-1-benzothiophene 1-oxide
SMILESO=[S@]1c2c(ccc(Oc3cc(F)cc(Cl)c3)c2C(F)F)[C@@H](F)C1(F)F
InChIInChI=1S/C15H7ClF6O2S/c16-6-3-7(17)5-8(4-6)24-10-2-1-9-12(11(10)14(19)20)25(23)15(21,22)13(9)18/h1-5,13-14H/t13-,25+/m1/s1
InChIKeyRYZICDSHDTWPRS-SHZVTRLKSA-N
MW400.73 g/mol
LogP5.93
Rot. Bonds3

About (1S,3R)-6-(3-chloro-5-fluorophenoxy)-7-(difluoromethyl)-2,2,3-trifluoro-3H-1-benzothiophene 1-oxide

(1S,3R)-6-(3-chloro-5-fluorophenoxy)-7-(difluoromethyl)-2,2,3-trifluoro-3H-1-benzothiophene 1-oxide (PubChem CID 162780947) has the molecular formula C15H7ClF6O2S and a molecular weight of 400.73 g/mol. Its IUPAC name is (1S,3R)-6-(3-chloro-5-fluorophenoxy)-7-(difluoromethyl)-2,2,3-trifluoro-3H-1-benzothiophene 1-oxide.

Molecular Properties

Compound Name(1S,3R)-6-(3-chloro-5-fluorophenoxy)-7-(difluoromethyl)-2,2,3-trifluoro-3H-1-benzothiophene 1-oxide
PubChem CID162780947
Molecular FormulaC15H7ClF6O2S
Molecular Weight400.73 g/mol
Exact Mass399.98
IUPAC Name(1S,3R)-6-(3-chloro-5-fluorophenoxy)-7-(difluoromethyl)-2,2,3-trifluoro-3H-1-benzothiophene 1-oxide
SMILESO=[S@]1c2c(ccc(Oc3cc(F)cc(Cl)c3)c2C(F)F)[C@@H](F)C1(F)F
InChIInChI=1S/C15H7ClF6O2S/c16-6-3-7(17)5-8(4-6)24-10-2-1-9-12(11(10)14(19)20)25(23)15(21,22)13(9)18/h1-5,13-14H/t13-,25+/m1/s1
InChIKeyRYZICDSHDTWPRS-SHZVTRLKSA-N
XLogP5.93
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.73
LogP ≤ 55.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (1S,3R)-6-(3-chloro-5-fluorophenoxy)-7-(difluoromethyl)-2,2,3-trifluoro-3H-1-benzothiophene 1-oxide with MolForge

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Related Compounds

(1R,3R)-6-(3-chloro-5-fluorophenoxy)-7-(difluoromethyl)-2,2,3-trifluoro-3H-1-benzothiophene 1-oxide
CID 151802879
(3S)-7-(difluoromethyl)-6-(3,5-difluorophenoxy)-2,2,3-trifluoro-3H-1-benzothiophene 1-oxide
CID 166980657
(3S)-6-(3-chloro-5-fluorophenoxy)-7-(difluoromethyl)-2,2,3-trifluoro-3H-1-benzothiophene
CID 166980936
6-(3-chloro-5-fluorophenoxy)-7-(difluoromethyl)-2,2,3,3-tetrafluoro-1H-inden-1-ol
CID 146523507
3-chloro-7-(difluoromethyl)-6-(3,5-difluorophenoxy)-2,2-difluoro-3H-inden-1-one
CID 166903847
5-(3-chloro-5-fluorophenoxy)-4-(difluoromethyl)-2,2-difluoro-1-benzothiophene-3,3-diol
CID 138668365
6-(3-chloro-5-fluorophenoxy)-7-(difluoromethyl)-2,2-difluoro-3H-1-benzothiophene
CID 150192918
7-(difluoromethyl)-6-(3,5-difluorophenoxy)-2,2,3-trifluoro-1,3-dihydroinden-1-ol
CID 162518141
3-chloro-5-[[7-(difluoromethyl)-2,2-difluoro-1,3-dioxo-1-benzothiophen-6-yl]oxy]benzonitrile
CID 159402619
5-(3-chloro-5-fluorophenoxy)-4-(difluoromethyl)-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-amine
CID 118165044
3-fluoro-5-[[(3R)-2,2,3-trifluoro-1-oxo-7-(trifluoromethyl)-3H-1-benzothiophen-4-yl]oxy]benzonitrile
CID 166980827
(3R)-4-chloro-5-(3,5-difluorophenoxy)-2,2-difluoro-1-oxo-3H-1-benzothiophen-3-ol
CID 137417077

Frequently Asked Questions

What is the IUPAC name of (1S,3R)-6-(3-chloro-5-fluorophenoxy)-7-(difluoromethyl)-2,2,3-trifluoro-3H-1-benzothiophene 1-oxide?
The IUPAC name of (1S,3R)-6-(3-chloro-5-fluorophenoxy)-7-(difluoromethyl)-2,2,3-trifluoro-3H-1-benzothiophene 1-oxide (CID 162780947) is (1S,3R)-6-(3-chloro-5-fluorophenoxy)-7-(difluoromethyl)-2,2,3-trifluoro-3H-1-benzothiophene 1-oxide.
What is the SMILES notation for (1S,3R)-6-(3-chloro-5-fluorophenoxy)-7-(difluoromethyl)-2,2,3-trifluoro-3H-1-benzothiophene 1-oxide?
The canonical SMILES for (1S,3R)-6-(3-chloro-5-fluorophenoxy)-7-(difluoromethyl)-2,2,3-trifluoro-3H-1-benzothiophene 1-oxide is O=[S@]1c2c(ccc(Oc3cc(F)cc(Cl)c3)c2C(F)F)[C@@H](F)C1(F)F.
What is the InChIKey of (1S,3R)-6-(3-chloro-5-fluorophenoxy)-7-(difluoromethyl)-2,2,3-trifluoro-3H-1-benzothiophene 1-oxide?
The InChIKey is RYZICDSHDTWPRS-SHZVTRLKSA-N. The full InChI is InChI=1S/C15H7ClF6O2S/c16-6-3-7(17)5-8(4-6)24-10-2-1-9-12(11(10)14(19)20)25(23)15(21,22)13(9)18/h1-5,13-14H/t13-,25+/m1/s1.
What are the key properties of (1S,3R)-6-(3-chloro-5-fluorophenoxy)-7-(difluoromethyl)-2,2,3-trifluoro-3H-1-benzothiophene 1-oxide?
(1S,3R)-6-(3-chloro-5-fluorophenoxy)-7-(difluoromethyl)-2,2,3-trifluoro-3H-1-benzothiophene 1-oxide has a molecular weight of 400.73 g/mol, XLogP of 5.93, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R)-6-(3-chloro-5-fluorophenoxy)-7-(difluoromethyl)-2,2,3-trifluoro-3H-1-benzothiophene 1-oxide is sourced from PubChem (CID 162780947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).