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876156-60-4 | METHYL (2R,3S)-2-(4-METHOXYPHENYL)-3-(TRIFLUOROMETHYL)-1,4-OXATHIANE-3-CARBOXYLATE
CAS No: 876156-60-4 Catalog No: AG004I2F MDL No:
Product Description
Catalog Number:
AG004I2F
Chemical Name:
METHYL (2R,3S)-2-(4-METHOXYPHENYL)-3-(TRIFLUOROMETHYL)-1,4-OXATHIANE-3-CARBOXYLATE
CAS Number:
876156-60-4
Molecular Formula:
C14H15F3O4S
Molecular Weight:
336.3267
IUPAC Name:
methyl (2R,3S)-2-(4-methoxyphenyl)-3-(trifluoromethyl)-1,4-oxathiane-3-carboxylate
InChI:
InChI=1S/C14H15F3O4S/c1-19-10-5-3-9(4-6-10)11-13(12(18)20-2,14(15,16)17)22-8-7-21-11/h3-6,11H,7-8H2,1-2H3/t11-,13+/m1/s1
InChI Key:
UDQIVGKOLDXJLC-YPMHNXCESA-N
SMILES:
COc1ccc(cc1)[C@H]1OCCS[C@@]1(C(=O)OC)C(F)(F)F
Properties
Complexity:
396
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
2
Defined Bond Stereocenter Count:
0
Exact Mass:
336.064g/mol
Formal Charge:
0
Heavy Atom Count:
22
Hydrogen Bond Acceptor Count:
8
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
336.325g/mol
Monoisotopic Mass:
336.064g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
70.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.9
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