Home Halogens 2-{[(4-bromophenyl)methyl]sulfanyl}benzoic acid

2-{[(4-bromophenyl)methyl]sulfanyl}benzoic acid

CAS No.:
98808-50-5
Catalog Number:
AG019ND8
Molecular Formula:
C14H11BrO2S
Molecular Weight:
323.2049
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Product Description
Catalog Number:
AG019ND8
Chemical Name:
2-{[(4-bromophenyl)methyl]sulfanyl}benzoic acid
CAS Number:
98808-50-5
Molecular Formula:
C14H11BrO2S
Molecular Weight:
323.2049
MDL Number:
MFCD02317467
IUPAC Name:
2-[(4-bromophenyl)methylsulfanyl]benzoic acid
InChI:
InChI=1S/C14H11BrO2S/c15-11-7-5-10(6-8-11)9-18-13-4-2-1-3-12(13)14(16)17/h1-8H,9H2,(H,16,17)
InChI Key:
ITEYFCUZWSWOKH-UHFFFAOYSA-N
SMILES:
Brc1ccc(cc1)CSc1ccccc1C(=O)O
Properties
Complexity:
277  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
321.966g/mol
Formal Charge:
0
Heavy Atom Count:
18  
Hydrogen Bond Acceptor Count:
3  
Hydrogen Bond Donor Count:
1  
Isotope Atom Count:
0
Molecular Weight:
323.204g/mol
Monoisotopic Mass:
321.966g/mol
Rotatable Bond Count:
4  
Topological Polar Surface Area:
62.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.1  
Properties