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15887-84-0 | Benzoic acid, 2-[[(4-chlorophenyl)methyl]thio]-
CAS No: 15887-84-0 Catalog No: AG001QZF MDL No:MFCD01315364
Product Description
Catalog Number:
AG001QZF
Chemical Name:
Benzoic acid, 2-[[(4-chlorophenyl)methyl]thio]-
CAS Number:
15887-84-0
Molecular Formula:
C14H11ClO2S
Molecular Weight:
278.7539
MDL Number:
MFCD01315364
IUPAC Name:
2-[(4-chlorophenyl)methylsulfanyl]benzoic acid
InChI:
InChI=1S/C14H11ClO2S/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:
XYLALGWPEGHXHS-UHFFFAOYSA-N
SMILES:
Clc1ccc(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:
278.017g/mol
Formal Charge:
0
Heavy Atom Count:
18
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
278.75g/mol
Monoisotopic Mass:
278.017g/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
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