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88589-22-4 | 1,3-Dithiane-2-butanoic acid, 2-[5-(dimethoxyphosphinyl)-4-oxopentyl]-
CAS No: 88589-22-4 Catalog No: AG004DHS MDL No:
Product Description
Catalog Number:
AG004DHS
Chemical Name:
1,3-Dithiane-2-butanoic acid, 2-[5-(dimethoxyphosphinyl)-4-oxopentyl]-
CAS Number:
88589-22-4
Molecular Formula:
C15H27O6PS2
Molecular Weight:
398.4750
IUPAC Name:
4-[2-(5-dimethoxyphosphoryl-4-oxopentyl)-1,3-dithian-2-yl]butanoic acid
InChI:
InChI=1S/C15H27O6PS2/c1-20-22(19,21-2)12-13(16)6-3-8-15(9-4-7-14(17)18)23-10-5-11-24-15/h3-12H2,1-2H3,(H,17,18)
InChI Key:
ZMKRFDNCOVMERT-UHFFFAOYSA-N
SMILES:
COP(=O)(CC(=O)CCCC1(CCCC(=O)O)SCCCS1)OC
Properties
Complexity:
457
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
398.099g/mol
Formal Charge:
0
Heavy Atom Count:
24
Hydrogen Bond Acceptor Count:
8
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
398.469g/mol
Monoisotopic Mass:
398.099g/mol
Rotatable Bond Count:
12
Topological Polar Surface Area:
141A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.5
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