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131912-34-0 | 3-Pyrrolidinol, 1-[(4-methylphenyl)sulfonyl]-, 3-(4-methylbenzenesulfonate)
CAS No: 131912-34-0 Catalog No: AG000ZWV MDL No:MFCD27978242
Product Description
Catalog Number:
AG000ZWV
Chemical Name:
3-Pyrrolidinol, 1-[(4-methylphenyl)sulfonyl]-, 3-(4-methylbenzenesulfonate)
CAS Number:
131912-34-0
Molecular Formula:
C18H21NO5S2
Molecular Weight:
395.4930
MDL Number:
MFCD27978242
IUPAC Name:
[1-(4-methylphenyl)sulfonylpyrrolidin-3-yl] 4-methylbenzenesulfonate
InChI:
InChI=1S/C18H21NO5S2/c1-14-3-7-17(8-4-14)25(20,21)19-12-11-16(13-19)24-26(22,23)18-9-5-15(2)6-10-18/h3-10,16H,11-13H2,1-2H3
InChI Key:
YLPLVVAXXZWTIR-UHFFFAOYSA-N
SMILES:
Cc1ccc(cc1)S(=O)(=O)OC1CCN(C1)S(=O)(=O)c1ccc(cc1)C
Properties
Complexity:
663
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
395.086g/mol
Formal Charge:
0
Heavy Atom Count:
26
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
395.488g/mol
Monoisotopic Mass:
395.086g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
97.5A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
3
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