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139448-33-2 | Carbonic acid, methyl 1-[3-methyl-3-[[(4-methylphenyl)sulfonyl]amino]-1-butyn-1-yl]octyl ester
CAS No: 139448-33-2 Catalog No: AG001B20 MDL No:
Product Description
Catalog Number:
AG001B20
Chemical Name:
Carbonic acid, methyl 1-[3-methyl-3-[[(4-methylphenyl)sulfonyl]amino]-1-butyn-1-yl]octyl ester
CAS Number:
139448-33-2
Molecular Formula:
C22H33NO5S
Molecular Weight:
423.5661
IUPAC Name:
[2-methyl-2-[(4-methylphenyl)sulfonylamino]tridec-3-yn-5-yl] carbonate
InChI:
InChI=1S/C22H33NO5S/c1-5-6-7-8-9-10-11-19(28-21(24)25)16-17-22(3,4)23-29(26,27)20-14-12-18(2)13-15-20/h12-15,19,23H,5-11H2,1-4H3,(H,24,25)/p-1
InChI Key:
JQNSRBPMXABPEU-UHFFFAOYSA-M
SMILES:
CCCCCCCC(OC(=O)OC)C#CC(NS(=O)(=O)c1ccc(cc1)C)(C)C
Properties
Complexity:
655
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
422.2g/mol
Formal Charge:
-1
Heavy Atom Count:
29
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
422.56g/mol
Monoisotopic Mass:
422.2g/mol
Rotatable Bond Count:
12
Topological Polar Surface Area:
104A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
6.5
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