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116183-79-0 | 3-Pyrrolidinol, 1-(phenylmethyl)-, 3-(4-methylbenzenesulfonate), (3S)-
CAS No: 116183-79-0 Catalog No: AG000BUL MDL No:MFCD09955072
Product Description
Catalog Number:
AG000BUL
Chemical Name:
3-Pyrrolidinol, 1-(phenylmethyl)-, 3-(4-methylbenzenesulfonate), (3S)-
CAS Number:
116183-79-0
Molecular Formula:
C18H21NO3S
Molecular Weight:
331.4292
MDL Number:
MFCD09955072
IUPAC Name:
[(3S)-1-benzylpyrrolidin-3-yl] 4-methylbenzenesulfonate
InChI:
InChI=1S/C18H21NO3S/c1-15-7-9-18(10-8-15)23(20,21)22-17-11-12-19(14-17)13-16-5-3-2-4-6-16/h2-10,17H,11-14H2,1H3/t17-/m0/s1
InChI Key:
DFFINYKUAYHRBO-KRWDZBQOSA-N
SMILES:
Cc1ccc(cc1)S(=O)(=O)O[C@H]1CCN(C1)Cc1ccccc1
Properties
Complexity:
459
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
1
Defined Bond Stereocenter Count:
0
Exact Mass:
331.124g/mol
Formal Charge:
0
Heavy Atom Count:
23
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
331.43g/mol
Monoisotopic Mass:
331.124g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
55A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.3
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