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1565818-53-2 | Benzenepropanoic acid, α-(sulfomethyl)-, 1-(phenylmethyl) ester, (αS)-
CAS No: 1565818-53-2 Catalog No: AG001OTM MDL No:
Product Description
Catalog Number:
AG001OTM
Chemical Name:
Benzenepropanoic acid, α-(sulfomethyl)-, 1-(phenylmethyl) ester, (αS)-
CAS Number:
1565818-53-2
Molecular Formula:
C17H18O5S
Molecular Weight:
334.3868
IUPAC Name:
(2S)-2-benzyl-3-oxo-3-phenylmethoxypropane-1-sulfonic acid
InChI:
InChI=1S/C17H18O5S/c18-17(22-12-15-9-5-2-6-10-15)16(13-23(19,20)21)11-14-7-3-1-4-8-14/h1-10,16H,11-13H2,(H,19,20,21)/t16-/m1/s1
InChI Key:
KIYZPJHLNAVLDD-MRXNPFEDSA-N
SMILES:
O=C([C@@H](CS(=O)(=O)O)Cc1ccccc1)OCc1ccccc1
Properties
Complexity:
456
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
1
Defined Bond Stereocenter Count:
0
Exact Mass:
334.087g/mol
Formal Charge:
0
Heavy Atom Count:
23
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
334.386g/mol
Monoisotopic Mass:
334.087g/mol
Rotatable Bond Count:
8
Topological Polar Surface Area:
89A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.4
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