5-(3-chloro-5-fluorophenoxy)-4-(difluoromethyl)-2,2-difluoro-1-benzothiophene-3,3-diol

C15H8ClF5O3S — CID 138668365

IUPAC5-(3-chloro-5-fluorophenoxy)-4-(difluoromethyl)-2,2-difluoro-1-benzothiophene-3,3-diol
SMILESOC1(O)c2c(ccc(Oc3cc(F)cc(Cl)c3)c2C(F)F)SC1(F)F
InChIInChI=1S/C15H8ClF5O3S/c16-6-3-7(17)5-8(4-6)24-9-1-2-10-12(11(9)13(18)19)14(22,23)15(20,21)25-10/h1-5,13,22-23H
InChIKeyMSLQSBOUDLQLGY-UHFFFAOYSA-N
MW398.74 g/mol
LogP5.04
Rot. Bonds3

About 5-(3-chloro-5-fluorophenoxy)-4-(difluoromethyl)-2,2-difluoro-1-benzothiophene-3,3-diol

5-(3-chloro-5-fluorophenoxy)-4-(difluoromethyl)-2,2-difluoro-1-benzothiophene-3,3-diol (PubChem CID 138668365) has the molecular formula C15H8ClF5O3S and a molecular weight of 398.74 g/mol. Its IUPAC name is 5-(3-chloro-5-fluorophenoxy)-4-(difluoromethyl)-2,2-difluoro-1-benzothiophene-3,3-diol.

Molecular Properties

Compound Name5-(3-chloro-5-fluorophenoxy)-4-(difluoromethyl)-2,2-difluoro-1-benzothiophene-3,3-diol
PubChem CID138668365
Molecular FormulaC15H8ClF5O3S
Molecular Weight398.74 g/mol
Exact Mass397.98
IUPAC Name5-(3-chloro-5-fluorophenoxy)-4-(difluoromethyl)-2,2-difluoro-1-benzothiophene-3,3-diol
SMILESOC1(O)c2c(ccc(Oc3cc(F)cc(Cl)c3)c2C(F)F)SC1(F)F
InChIInChI=1S/C15H8ClF5O3S/c16-6-3-7(17)5-8(4-6)24-9-1-2-10-12(11(9)13(18)19)14(22,23)15(20,21)25-10/h1-5,13,22-23H
InChIKeyMSLQSBOUDLQLGY-UHFFFAOYSA-N
XLogP5.04
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.74
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(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-difluoro-3H-1-benzothiophene
CID 150192918
6-(3-chloro-5-fluorophenoxy)-7-(difluoromethyl)-2,2,3,3-tetrafluoro-1H-inden-1-ol
CID 146523507
4-chloro-5-(3-chloro-5-fluorophenoxy)-2,2-difluoro-3H-1-benzothiophen-3-ol
CID 144870013
(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
5-(3-chloro-5-fluorophenoxy)-4-(difluoromethyl)-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-amine
CID 118165044
3-chloro-7-(difluoromethyl)-6-(3,5-difluorophenoxy)-2,2-difluoro-3H-inden-1-one
CID 166903847
7-(difluoromethyl)-6-(3,5-difluorophenoxy)-2,2,3-trifluoro-1,3-dihydroinden-1-ol
CID 162518141
5-(3-cyano-5-fluorophenoxy)-3-ethenyl-2,2-difluoro-3-hydroxy-1-benzothiophene-4-carbonitrile
CID 144870066
3-chloro-5-[[4-(difluoromethyl)-1,1,2,2-tetrafluoro-3-hydroxy-3H-inden-5-yl]oxy]benzonitrile
CID 146523979
4-bromo-5-(3-chloro-5-fluorophenoxy)-2,3-dihydro-1-benzothiophene
CID 144870014

Frequently Asked Questions

What is the IUPAC name of 5-(3-chloro-5-fluorophenoxy)-4-(difluoromethyl)-2,2-difluoro-1-benzothiophene-3,3-diol?
The IUPAC name of 5-(3-chloro-5-fluorophenoxy)-4-(difluoromethyl)-2,2-difluoro-1-benzothiophene-3,3-diol (CID 138668365) is 5-(3-chloro-5-fluorophenoxy)-4-(difluoromethyl)-2,2-difluoro-1-benzothiophene-3,3-diol.
What is the SMILES notation for 5-(3-chloro-5-fluorophenoxy)-4-(difluoromethyl)-2,2-difluoro-1-benzothiophene-3,3-diol?
The canonical SMILES for 5-(3-chloro-5-fluorophenoxy)-4-(difluoromethyl)-2,2-difluoro-1-benzothiophene-3,3-diol is OC1(O)c2c(ccc(Oc3cc(F)cc(Cl)c3)c2C(F)F)SC1(F)F.
What is the InChIKey of 5-(3-chloro-5-fluorophenoxy)-4-(difluoromethyl)-2,2-difluoro-1-benzothiophene-3,3-diol?
The InChIKey is MSLQSBOUDLQLGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8ClF5O3S/c16-6-3-7(17)5-8(4-6)24-9-1-2-10-12(11(9)13(18)19)14(22,23)15(20,21)25-10/h1-5,13,22-23H.
What are the key properties of 5-(3-chloro-5-fluorophenoxy)-4-(difluoromethyl)-2,2-difluoro-1-benzothiophene-3,3-diol?
5-(3-chloro-5-fluorophenoxy)-4-(difluoromethyl)-2,2-difluoro-1-benzothiophene-3,3-diol has a molecular weight of 398.74 g/mol, XLogP of 5.04, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-chloro-5-fluorophenoxy)-4-(difluoromethyl)-2,2-difluoro-1-benzothiophene-3,3-diol is sourced from PubChem (CID 138668365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).