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20803-98-9

20803-98-9 | Propanoic acid, 2-[(phenylmethyl)sulfonyl]-

CAS No: 20803-98-9 Catalog No: AG002JGD MDL No:

Product Description

Catalog Number:
AG002JGD
Chemical Name:
Propanoic acid, 2-[(phenylmethyl)sulfonyl]-
CAS Number:
20803-98-9
Molecular Formula:
C10H12O4S
Molecular Weight:
228.2649
IUPAC Name:
2-benzylsulfonylpropanoic acid
InChI:
InChI=1S/C10H12O4S/c1-8(10(11)12)15(13,14)7-9-5-3-2-4-6-9/h2-6,8H,7H2,1H3,(H,11,12)
InChI Key:
CONBEYHMCLMRJX-UHFFFAOYSA-N
SMILES:
CC(S(=O)(=O)Cc1ccccc1)C(=O)O
NSC Number:
114216

Properties

Complexity:
309  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
228.046g/mol
Formal Charge:
0
Heavy Atom Count:
15  
Hydrogen Bond Acceptor Count:
4  
Hydrogen Bond Donor Count:
1  
Isotope Atom Count:
0
Molecular Weight:
228.262g/mol
Monoisotopic Mass:
228.046g/mol
Rotatable Bond Count:
4  
Topological Polar Surface Area:
79.8A^2
Undefined Atom Stereocenter Count:
1  
Undefined Bond Stereocenter Count:
0
XLogP3:
1.1  

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