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114100-03-7 | Phosphonic acid, [(2-methylphenyl)(methylthio)methyl]-, diethyl ester (9CI)
CAS No: 114100-03-7 Catalog No: AG000AL0 MDL No:
Product Description
Catalog Number:
AG000AL0
Chemical Name:
Phosphonic acid, [(2-methylphenyl)(methylthio)methyl]-, diethyl ester (9CI)
CAS Number:
114100-03-7
Molecular Formula:
C13H21O3PS
Molecular Weight:
288.3428
IUPAC Name:
1-[diethoxyphosphoryl(methylsulfanyl)methyl]-2-methylbenzene
InChI:
InChI=1S/C13H21O3PS/c1-5-15-17(14,16-6-2)13(18-4)12-10-8-7-9-11(12)3/h7-10,13H,5-6H2,1-4H3
InChI Key:
LTGHACLDGQJMID-UHFFFAOYSA-N
SMILES:
CCOP(=O)(C(c1ccccc1C)SC)OCC
Properties
Complexity:
275
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
288.095g/mol
Formal Charge:
0
Heavy Atom Count:
18
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
288.342g/mol
Monoisotopic Mass:
288.095g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
60.8A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
2.8
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