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142031-27-4 | Dodecanoic acid, 2-[4-(1,1-dioxido-4-thiomorpholinyl)phenoxy]-
CAS No: 142031-27-4 Catalog No: AG001HKZ MDL No:
Product Description
Catalog Number:
AG001HKZ
Chemical Name:
Dodecanoic acid, 2-[4-(1,1-dioxido-4-thiomorpholinyl)phenoxy]-
CAS Number:
142031-27-4
Molecular Formula:
C22H35NO5S
Molecular Weight:
425.5820
IUPAC Name:
2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenoxy]dodecanoic acid
InChI:
InChI=1S/C22H35NO5S/c1-2-3-4-5-6-7-8-9-10-21(22(24)25)28-20-13-11-19(12-14-20)23-15-17-29(26,27)18-16-23/h11-14,21H,2-10,15-18H2,1H3,(H,24,25)
InChI Key:
ACUCVSLGQDYPFY-UHFFFAOYSA-N
SMILES:
CCCCCCCCCCC(C(=O)O)Oc1ccc(cc1)N1CCS(=O)(=O)CC1
Properties
Complexity:
552
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
425.224g/mol
Formal Charge:
0
Heavy Atom Count:
29
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
425.584g/mol
Monoisotopic Mass:
425.224g/mol
Rotatable Bond Count:
13
Topological Polar Surface Area:
92.3A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
5.8
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