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1237542-10-7 | 2-Azaspiro[3.3]heptane-6,6-dicarboxylic acid, 2-[(4-methylphenyl)sulfonyl]-, 6,6-bis(1-methylethyl) ester
CAS No: 1237542-10-7 Catalog No: AG000L1G MDL No:MFCD28100844
Product Description
Catalog Number:
AG000L1G
Chemical Name:
2-Azaspiro[3.3]heptane-6,6-dicarboxylic acid, 2-[(4-methylphenyl)sulfonyl]-, 6,6-bis(1-methylethyl) ester
CAS Number:
1237542-10-7
Molecular Formula:
C21H29NO6S
Molecular Weight:
423.5231
MDL Number:
MFCD28100844
IUPAC Name:
dipropan-2-yl 2-(4-methylphenyl)sulfonyl-2-azaspiro[3.3]heptane-6,6-dicarboxylate
InChI:
InChI=1S/C21H29NO6S/c1-14(2)27-18(23)21(19(24)28-15(3)4)10-20(11-21)12-22(13-20)29(25,26)17-8-6-16(5)7-9-17/h6-9,14-15H,10-13H2,1-5H3
InChI Key:
DTWAGXJADWMMCI-UHFFFAOYSA-N
SMILES:
CC(OC(=O)C1(CC2(C1)CN(C2)S(=O)(=O)c1ccc(cc1)C)C(=O)OC(C)C)C
Properties
Complexity:
708
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
423.172g/mol
Formal Charge:
0
Heavy Atom Count:
29
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
423.524g/mol
Monoisotopic Mass:
423.172g/mol
Rotatable Bond Count:
8
Topological Polar Surface Area:
98.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.2
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