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126813-11-4 | 4-Oxazolemethanol, 2-(dichloromethyl)-4,5-dihydro-5-[4-(methylsulfonyl)phenyl]-, (4R,5R)-
CAS No: 126813-11-4 Catalog No: AG000TA0 MDL No:
Product Description
Catalog Number:
AG000TA0
Chemical Name:
4-Oxazolemethanol, 2-(dichloromethyl)-4,5-dihydro-5-[4-(methylsulfonyl)phenyl]-, (4R,5R)-
CAS Number:
126813-11-4
Molecular Formula:
C12H13Cl2NO4S
Molecular Weight:
338.2069
IUPAC Name:
[(4R,5R)-2-(dichloromethyl)-5-(4-methylsulfonylphenyl)-4,5-dihydro-1,3-oxazol-4-yl]methanol
InChI:
InChI=1S/C12H13Cl2NO4S/c1-20(17,18)8-4-2-7(3-5-8)10-9(6-16)15-12(19-10)11(13)14/h2-5,9-11,16H,6H2,1H3/t9-,10-/m1/s1
InChI Key:
FDEUVCZXCFSQEE-NXEZZACHSA-N
SMILES:
OC[C@H]1N=C(O[C@@H]1c1ccc(cc1)S(=O)(=O)C)C(Cl)Cl
Properties
Complexity:
466
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
2
Defined Bond Stereocenter Count:
0
Exact Mass:
336.994g/mol
Formal Charge:
0
Heavy Atom Count:
20
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
338.199g/mol
Monoisotopic Mass:
336.994g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
84.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.3
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