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88408-75-7 | 1-Butanol, 3-methyl-4-(phenylsulfonyl)-, acetate
CAS No: 88408-75-7 Catalog No: AG004HZS MDL No:
Product Description
Catalog Number:
AG004HZS
Chemical Name:
1-Butanol, 3-methyl-4-(phenylsulfonyl)-, acetate
CAS Number:
88408-75-7
Molecular Formula:
C13H20O5S
Molecular Weight:
288.3599
IUPAC Name:
acetic acid;4-(benzenesulfonyl)-3-methylbutan-1-ol
InChI:
InChI=1S/C11H16O3S.C2H4O2/c1-10(7-8-12)9-15(13,14)11-5-3-2-4-6-11;1-2(3)4/h2-6,10,12H,7-9H2,1H3;1H3,(H,3,4)
InChI Key:
AGEOXBWIPDBHFY-UHFFFAOYSA-N
SMILES:
CC(=O)O.OCCC(CS(=O)(=O)c1ccccc1)C
Properties
Complexity:
291
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
288.103g/mol
Formal Charge:
0
Heavy Atom Count:
19
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
288.358g/mol
Monoisotopic Mass:
288.103g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
100A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
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