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141018-99-7 | Benzoic acid, 4-[3-[(methylsulfonyl)oxy]propyl]-, methyl ester
CAS No: 141018-99-7 Catalog No: AG001FQX MDL No:
Product Description
Catalog Number:
AG001FQX
Chemical Name:
Benzoic acid, 4-[3-[(methylsulfonyl)oxy]propyl]-, methyl ester
CAS Number:
141018-99-7
Molecular Formula:
C12H16O5S
Molecular Weight:
272.3174
IUPAC Name:
methyl 4-(3-methylsulfonyloxypropyl)benzoate
InChI:
InChI=1S/C12H16O5S/c1-16-12(13)11-7-5-10(6-8-11)4-3-9-17-18(2,14)15/h5-8H,3-4,9H2,1-2H3
InChI Key:
OBSPKAAAZCRZRD-UHFFFAOYSA-N
SMILES:
COC(=O)c1ccc(cc1)CCCOS(=O)(=O)C
Properties
Complexity:
349
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
272.072g/mol
Formal Charge:
0
Heavy Atom Count:
18
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
272.315g/mol
Monoisotopic Mass:
272.072g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
78A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.8
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