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114580-19-7 | 3,4-Thiomorpholinedicarboxylic acid, 4-(phenylmethyl) ester, (S)- (9CI)
CAS No: 114580-19-7 Catalog No: AG000ERF MDL No:MFCD04114907
Product Description
Catalog Number:
AG000ERF
Chemical Name:
3,4-Thiomorpholinedicarboxylic acid, 4-(phenylmethyl) ester, (S)- (9CI)
CAS Number:
114580-19-7
Molecular Formula:
C13H14NO4S-
Molecular Weight:
280.3196
MDL Number:
MFCD04114907
IUPAC Name:
(3S)-4-phenylmethoxycarbonylthiomorpholine-3-carboxylic acid
InChI:
InChI=1S/C13H15NO4S/c15-12(16)11-9-19-7-6-14(11)13(17)18-8-10-4-2-1-3-5-10/h1-5,11H,6-9H2,(H,15,16)/t11-/m1/s1
InChI Key:
HMXFICHATDLTHT-LLVKDONJSA-N
SMILES:
[O-]C(=O)[C@H]1CSCCN1C(=O)OCc1ccccc1
Properties
Complexity:
331
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
1
Defined Bond Stereocenter Count:
0
Exact Mass:
281.072g/mol
Formal Charge:
0
Heavy Atom Count:
19
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
281.326g/mol
Monoisotopic Mass:
281.072g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
92.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.7
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