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13330-93-3 | Benzeneacetic acid, α-[(carboxymethyl)thio]-
CAS No: 13330-93-3 Catalog No: AG0014KV MDL No:
Product Description
Catalog Number:
AG0014KV
Chemical Name:
Benzeneacetic acid, α-[(carboxymethyl)thio]-
CAS Number:
13330-93-3
Molecular Formula:
C10H10O4S
Molecular Weight:
226.2490
IUPAC Name:
2-(carboxymethylsulfanyl)-2-phenylacetic acid
InChI:
InChI=1S/C10H10O4S/c11-8(12)6-15-9(10(13)14)7-4-2-1-3-5-7/h1-5,9H,6H2,(H,11,12)(H,13,14)
InChI Key:
AIUNWFBYULOSRS-UHFFFAOYSA-N
SMILES:
OC(=O)C(c1ccccc1)SCC(=O)O
NSC Number:
109959
Properties
Complexity:
236
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
226.03g/mol
Formal Charge:
0
Heavy Atom Count:
15
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
226.246g/mol
Monoisotopic Mass:
226.03g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
99.9A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
1.8
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