1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

6-fluoro-3-(2,4,5-trifluoro-3-methoxyphenyl)-1-benzothiophene-2-carboxylic acid

2.1.2 InChI

InChI=1S/C16H8F4O3S/c1-23-14-12(19)8(5-9(18)13(14)20)11-7-3-2-6(17)4-10(7)24-15(11)16(21)22/h2-5H,1H3,(H,21,22)

2.1.3 InChI Key

FXLDAQFHCAENIV-UHFFFAOYSA-N

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 2936625-34-0

2. Pf-07328948

3. Orb2646021

4. Schembl25200662

5. Schembl31015872

6. Yqf0008

7. A1a40

8. Ex-a9764

9. Sy479097

10. Hy-159648

11. 6-fluoro-3-(2,4,5-trifluoro-3-methoxyphenyl)-1-benzothiophene-2-carboxylic Acid

12. 6-fluoro-3-(2,4,5-trifluoro-3-methoxyphenyl)benzo[b]thiophene-2-carboxylic Acid

2.3 Create Date

2023-11-09

3 Chemical and Physical Properties

Molecular Formula	C₁₆H₈F₄O₃S
Molecular Weight	356.3 g/mol
XLogP3	4.8
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	3
Exact Mass	Da
Monoisotopic Mass	Da
Topological Polar Surface Area	74.8
Heavy Atom Count	24
Formal Charge	0
Complexity	482
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

CID 168780899