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129536-18-1 | Benzoic acid, 4-[[(4-hydroxyphenyl)sulfonyl]methyl]-, phenylmethyl ester
CAS No: 129536-18-1 Catalog No: AG000Z75 MDL No:
Product Description
Catalog Number:
AG000Z75
Chemical Name:
Benzoic acid, 4-[[(4-hydroxyphenyl)sulfonyl]methyl]-, phenylmethyl ester
CAS Number:
129536-18-1
Molecular Formula:
C21H18O5S
Molecular Weight:
382.4296
IUPAC Name:
benzyl 4-[(4-hydroxyphenyl)sulfonylmethyl]benzoate
InChI:
InChI=1S/C21H18O5S/c22-19-10-12-20(13-11-19)27(24,25)15-17-6-8-18(9-7-17)21(23)26-14-16-4-2-1-3-5-16/h1-13,22H,14-15H2
InChI Key:
LYLXJHZEBOPSFS-UHFFFAOYSA-N
SMILES:
Oc1ccc(cc1)S(=O)(=O)Cc1ccc(cc1)C(=O)OCc1ccccc1
Properties
Complexity:
560
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
382.087g/mol
Formal Charge:
0
Heavy Atom Count:
27
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
382.43g/mol
Monoisotopic Mass:
382.087g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
89A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.6
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