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88695-32-3 | 3-Buten-1-ol, 4-(phenylsulfinyl)-, acetate
CAS No: 88695-32-3 Catalog No: AG0046M2 MDL No:
Product Description
Catalog Number:
AG0046M2
Chemical Name:
3-Buten-1-ol, 4-(phenylsulfinyl)-, acetate
CAS Number:
88695-32-3
Molecular Formula:
C12H16O4S
Molecular Weight:
256.3180
IUPAC Name:
acetic acid;4-(benzenesulfinyl)but-3-en-1-ol
InChI:
InChI=1S/C10H12O2S.C2H4O2/c11-8-4-5-9-13(12)10-6-2-1-3-7-10;1-2(3)4/h1-3,5-7,9,11H,4,8H2;1H3,(H,3,4)
InChI Key:
JNDBSGPEJOOOKB-UHFFFAOYSA-N
SMILES:
CC(=O)O.OCCC=CS(=O)c1ccccc1
Properties
Complexity:
214
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
256.077g/mol
Formal Charge:
0
Heavy Atom Count:
17
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
256.316g/mol
Monoisotopic Mass:
256.077g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
93.8A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
1
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