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100009-40-3 | Butanoic acid, 3-[[(4-methylphenyl)sulfonyl]oxy]-, ethyl ester, (3S)-
CAS No: 100009-40-3 Catalog No: AG0000AO MDL No:
Product Description
Catalog Number:
AG0000AO
Chemical Name:
Butanoic acid, 3-[[(4-methylphenyl)sulfonyl]oxy]-, ethyl ester, (3S)-
CAS Number:
100009-40-3
Molecular Formula:
C13H18O5S
Molecular Weight:
286.3440
IUPAC Name:
ethyl (3S)-3-(4-methylphenyl)sulfonyloxybutanoate
InChI:
InChI=1S/C13H18O5S/c1-4-17-13(14)9-11(3)18-19(15,16)12-7-5-10(2)6-8-12/h5-8,11H,4,9H2,1-3H3/t11-/m0/s1
InChI Key:
VRMISZIHZYKWHC-NSHDSACASA-N
SMILES:
CCOC(=O)C[C@@H](OS(=O)(=O)c1ccc(cc1)C)C
Properties
Complexity:
376
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
1
Defined Bond Stereocenter Count:
0
Exact Mass:
286.087g/mol
Formal Charge:
0
Heavy Atom Count:
19
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
286.342g/mol
Monoisotopic Mass:
286.087g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
78A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.2
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