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20626-89-5 | Phosphonothioic acid, methyl-, O,S-dihexyl ester (8CI,9CI)
CAS No: 20626-89-5 Catalog No: AG002IE8 MDL No:
Product Description
Catalog Number:
AG002IE8
Chemical Name:
Phosphonothioic acid, methyl-, O,S-dihexyl ester (8CI,9CI)
CAS Number:
20626-89-5
Molecular Formula:
C13H29O2PS
Molecular Weight:
280.4069
IUPAC Name:
1-[hexylsulfanyl(methyl)phosphoryl]oxyhexane
InChI:
InChI=1S/C13H29O2PS/c1-4-6-8-10-12-15-16(3,14)17-13-11-9-7-5-2/h4-13H2,1-3H3
InChI Key:
BFCOPFGVTQQORZ-UHFFFAOYSA-N
SMILES:
CCCCCCOP(=O)(SCCCCCC)C
Properties
Complexity:
210
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
280.163g/mol
Formal Charge:
0
Heavy Atom Count:
17
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
280.407g/mol
Monoisotopic Mass:
280.163g/mol
Rotatable Bond Count:
12
Topological Polar Surface Area:
51.6A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
4.5
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