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128069-93-2 | 2-Propenoic acid, 3-[3-methoxy-4-[(methylthio)methoxy]phenyl]-
CAS No: 128069-93-2 Catalog No: AG000XQE MDL No:
Product Description
Catalog Number:
AG000XQE
Chemical Name:
2-Propenoic acid, 3-[3-methoxy-4-[(methylthio)methoxy]phenyl]-
CAS Number:
128069-93-2
Molecular Formula:
C12H14O4S
Molecular Weight:
254.3022
IUPAC Name:
3-[3-methoxy-4-(methylsulfanylmethoxy)phenyl]prop-2-enoic acid
InChI:
InChI=1S/C12H14O4S/c1-15-11-7-9(4-6-12(13)14)3-5-10(11)16-8-17-2/h3-7H,8H2,1-2H3,(H,13,14)
InChI Key:
BLGNHBRAQBHMAB-UHFFFAOYSA-N
SMILES:
CSCOc1ccc(cc1OC)C=CC(=O)O
Properties
Complexity:
267
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
254.061g/mol
Formal Charge:
0
Heavy Atom Count:
17
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
254.3g/mol
Monoisotopic Mass:
254.061g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
81.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
1
XLogP3:
2.6
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