(3R)-4-chloro-5-(3,5-difluorophenoxy)-2,2-difluoro-1-oxo-3H-1-benzothiophen-3-ol

C14H7ClF4O3S — CID 137417077

IUPAC(3R)-4-chloro-5-(3,5-difluorophenoxy)-2,2-difluoro-1-oxo-3H-1-benzothiophen-3-ol
SMILESO=S1c2ccc(Oc3cc(F)cc(F)c3)c(Cl)c2[C@@H](O)C1(F)F
InChIInChI=1S/C14H7ClF4O3S/c15-12-9(22-8-4-6(16)3-7(17)5-8)1-2-10-11(12)13(20)14(18,19)23(10)21/h1-5,13,20H/t13-,23?/m1/s1
InChIKeyRSEGMFLTGANCNQ-JHQYKTOJSA-N
MW366.72 g/mol
LogP4.16
Rot. Bonds2

About (3R)-4-chloro-5-(3,5-difluorophenoxy)-2,2-difluoro-1-oxo-3H-1-benzothiophen-3-ol

(3R)-4-chloro-5-(3,5-difluorophenoxy)-2,2-difluoro-1-oxo-3H-1-benzothiophen-3-ol (PubChem CID 137417077) has the molecular formula C14H7ClF4O3S and a molecular weight of 366.72 g/mol. Its IUPAC name is (3R)-4-chloro-5-(3,5-difluorophenoxy)-2,2-difluoro-1-oxo-3H-1-benzothiophen-3-ol.

Molecular Properties

Compound Name(3R)-4-chloro-5-(3,5-difluorophenoxy)-2,2-difluoro-1-oxo-3H-1-benzothiophen-3-ol
PubChem CID137417077
Molecular FormulaC14H7ClF4O3S
Molecular Weight366.72 g/mol
Exact Mass365.97
IUPAC Name(3R)-4-chloro-5-(3,5-difluorophenoxy)-2,2-difluoro-1-oxo-3H-1-benzothiophen-3-ol
SMILESO=S1c2ccc(Oc3cc(F)cc(F)c3)c(Cl)c2[C@@H](O)C1(F)F
InChIInChI=1S/C14H7ClF4O3S/c15-12-9(22-8-4-6(16)3-7(17)5-8)1-2-10-11(12)13(20)14(18,19)23(10)21/h1-5,13,20H/t13-,23?/m1/s1
InChIKeyRSEGMFLTGANCNQ-JHQYKTOJSA-N
XLogP4.16
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.72
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3R)-4-chloro-5-(3,5-difluorophenoxy)-2,2-difluoro-1-oxo-3H-1-benzothiophen-3-ol with MolForge

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Related Compounds

4-chloro-5-(3-chloro-5-fluorophenoxy)-2,2-difluoro-3H-1-benzothiophen-3-ol
CID 144870013
(3S)-7-(difluoromethyl)-6-(3,5-difluorophenoxy)-2,2,3-trifluoro-3H-1-benzothiophene 1-oxide
CID 166980657
7-(3,5-difluorophenoxy)-2-fluoro-3-hydroxy-N,2-dimethyl-1,3-dihydroindene-4-sulfonamide
CID 123973481
(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-(3,5-difluorophenoxy)-2,2-difluoro-3-hydroxy-3H-1-benzothiophene-4-carbonitrile
CID 145060299
7-(difluoromethyl)-6-(3,5-difluorophenoxy)-2,2,3-trifluoro-1,3-dihydroinden-1-ol
CID 162518141
4-(3-chloro-5-fluorophenoxy)-2-fluoro-7-methylsulfonyl-2-phosphanyl-1,3-dihydroinden-1-ol
CID 123735158
(3S)-7-(3-chloro-5-fluorophenoxy)-2,2-difluoro-3-hydroxy-1,3-dihydroindene-4-carbonitrile
CID 130289670
6-(3-chloro-5-fluorophenoxy)-7-(difluoromethyl)-2,2,3,3-tetrafluoro-1H-inden-1-ol
CID 146523507
3-fluoro-5-[[(3R)-2,2,3-trifluoro-1-oxo-7-(trifluoromethyl)-3H-1-benzothiophen-4-yl]oxy]benzonitrile
CID 166980827
5-bromo-3,3-difluoro-6-(3-fluoro-5-methoxyphenoxy)-1,4-dihydroisothiochromen-4-ol
CID 138667776

Frequently Asked Questions

What is the IUPAC name of (3R)-4-chloro-5-(3,5-difluorophenoxy)-2,2-difluoro-1-oxo-3H-1-benzothiophen-3-ol?
The IUPAC name of (3R)-4-chloro-5-(3,5-difluorophenoxy)-2,2-difluoro-1-oxo-3H-1-benzothiophen-3-ol (CID 137417077) is (3R)-4-chloro-5-(3,5-difluorophenoxy)-2,2-difluoro-1-oxo-3H-1-benzothiophen-3-ol.
What is the SMILES notation for (3R)-4-chloro-5-(3,5-difluorophenoxy)-2,2-difluoro-1-oxo-3H-1-benzothiophen-3-ol?
The canonical SMILES for (3R)-4-chloro-5-(3,5-difluorophenoxy)-2,2-difluoro-1-oxo-3H-1-benzothiophen-3-ol is O=S1c2ccc(Oc3cc(F)cc(F)c3)c(Cl)c2[C@@H](O)C1(F)F.
What is the InChIKey of (3R)-4-chloro-5-(3,5-difluorophenoxy)-2,2-difluoro-1-oxo-3H-1-benzothiophen-3-ol?
The InChIKey is RSEGMFLTGANCNQ-JHQYKTOJSA-N. The full InChI is InChI=1S/C14H7ClF4O3S/c15-12-9(22-8-4-6(16)3-7(17)5-8)1-2-10-11(12)13(20)14(18,19)23(10)21/h1-5,13,20H/t13-,23?/m1/s1.
What are the key properties of (3R)-4-chloro-5-(3,5-difluorophenoxy)-2,2-difluoro-1-oxo-3H-1-benzothiophen-3-ol?
(3R)-4-chloro-5-(3,5-difluorophenoxy)-2,2-difluoro-1-oxo-3H-1-benzothiophen-3-ol has a molecular weight of 366.72 g/mol, XLogP of 4.16, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4-chloro-5-(3,5-difluorophenoxy)-2,2-difluoro-1-oxo-3H-1-benzothiophen-3-ol is sourced from PubChem (CID 137417077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).