Home Other Building Blocks 4-{[(difluoromethyl)sulfanyl]methyl}benzoic acid

4-{[(difluoromethyl)sulfanyl]methyl}benzoic acid

CAS No.:
1000932-37-5
Catalog Number:
AG019LDU
Molecular Formula:
C9H8F2O2S
Molecular Weight:
218.2204
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Product Description
Catalog Number:
AG019LDU
Chemical Name:
4-{[(difluoromethyl)sulfanyl]methyl}benzoic acid
CAS Number:
1000932-37-5
Molecular Formula:
C9H8F2O2S
Molecular Weight:
218.2204
MDL Number:
MFCD09863443
IUPAC Name:
4-(difluoromethylsulfanylmethyl)benzoic acid
InChI:
InChI=1S/C9H8F2O2S/c10-9(11)14-5-6-1-3-7(4-2-6)8(12)13/h1-4,9H,5H2,(H,12,13)
InChI Key:
ZEUCHMOFBNVMSA-UHFFFAOYSA-N
SMILES:
FC(SCc1ccc(cc1)C(=O)O)F
Properties
Complexity:
191  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
218.021g/mol
Formal Charge:
0
Heavy Atom Count:
14  
Hydrogen Bond Acceptor Count:
5  
Hydrogen Bond Donor Count:
1  
Isotope Atom Count:
0
Molecular Weight:
218.218g/mol
Monoisotopic Mass:
218.021g/mol
Rotatable Bond Count:
4  
Topological Polar Surface Area:
62.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.2  
Properties