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116492-99-0 | 2-Thiophenecarboxylic acid, 4-cyano-5-(methylthio)-3-[3-(trifluoromethyl)phenyl]-
CAS No: 116492-99-0 Catalog No: AG000CMO MDL No:MFCD00662066
Product Description
Catalog Number:
AG000CMO
Chemical Name:
2-Thiophenecarboxylic acid, 4-cyano-5-(methylthio)-3-[3-(trifluoromethyl)phenyl]-
CAS Number:
116492-99-0
Molecular Formula:
C14H8F3NO2S2
Molecular Weight:
343.3440
MDL Number:
MFCD00662066
IUPAC Name:
4-cyano-5-methylsulfanyl-3-[3-(trifluoromethyl)phenyl]thiophene-2-carboxylic acid
InChI:
InChI=1S/C14H8F3NO2S2/c1-21-13-9(6-18)10(11(22-13)12(19)20)7-3-2-4-8(5-7)14(15,16)17/h2-5H,1H3,(H,19,20)
InChI Key:
PDGBICZPQGIXQC-UHFFFAOYSA-N
SMILES:
N#Cc1c(SC)sc(c1c1cccc(c1)C(F)(F)F)C(=O)O
Properties
Complexity:
476
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
342.995g/mol
Formal Charge:
0
Heavy Atom Count:
22
Hydrogen Bond Acceptor Count:
8
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
343.338g/mol
Monoisotopic Mass:
342.995g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
115A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.5
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