200,000+ products from a single source!
sales@angenechem.com
Home > Other Building Blocks > 100961-52-2
100961-52-2 | Benzoic acid, 2-[[(4-cyanophenyl)methyl]thio]-
CAS No: 100961-52-2 Catalog No: AG0003BB MDL No:MFCD02755584
Product Description
Catalog Number:
AG0003BB
Chemical Name:
Benzoic acid, 2-[[(4-cyanophenyl)methyl]thio]-
CAS Number:
100961-52-2
Molecular Formula:
C15H11NO2S
Molecular Weight:
269.3183
MDL Number:
MFCD02755584
IUPAC Name:
2-[(4-cyanophenyl)methylsulfanyl]benzoic acid
InChI:
InChI=1S/C15H11NO2S/c16-9-11-5-7-12(8-6-11)10-19-14-4-2-1-3-13(14)15(17)18/h1-8H,10H2,(H,17,18)
InChI Key:
NCFIAZPXLCPUKJ-UHFFFAOYSA-N
SMILES:
N#Cc1ccc(cc1)CSc1ccccc1C(=O)O
Properties
Complexity:
354
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
269.051g/mol
Formal Charge:
0
Heavy Atom Count:
19
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
269.318g/mol
Monoisotopic Mass:
269.051g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
86.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.2
Related Products
Featured Products
© 2019 Angene International Limited. All rights Reserved.