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872593-13-0 | 1H-Indole-2-carboxylic acid, 3-(dodecylsulfonyl)-1-methyl-
CAS No: 872593-13-0 Catalog No: AG004J84 MDL No:
Product Description
Catalog Number:
AG004J84
Chemical Name:
1H-Indole-2-carboxylic acid, 3-(dodecylsulfonyl)-1-methyl-
CAS Number:
872593-13-0
Molecular Formula:
C22H33NO4S
Molecular Weight:
407.5667
IUPAC Name:
3-dodecylsulfonyl-1-methylindole-2-carboxylic acid
InChI:
InChI=1S/C22H33NO4S/c1-3-4-5-6-7-8-9-10-11-14-17-28(26,27)21-18-15-12-13-16-19(18)23(2)20(21)22(24)25/h12-13,15-16H,3-11,14,17H2,1-2H3,(H,24,25)
InChI Key:
JRLFMMWLQICQNC-UHFFFAOYSA-N
SMILES:
CCCCCCCCCCCCS(=O)(=O)c1c(C(=O)O)n(c2c1cccc2)C
Properties
Complexity:
572
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
407.213g/mol
Formal Charge:
0
Heavy Atom Count:
28
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
407.569g/mol
Monoisotopic Mass:
407.213g/mol
Rotatable Bond Count:
13
Topological Polar Surface Area:
84.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
6.7
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