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179174-76-6 | 2-Butene-1,4-diol, 2-[4-(methylsulfonyl)phenyl]-3-phenyl-, (2Z)-
CAS No: 179174-76-6 Catalog No: AG0026U3 MDL No:
Product Description
Catalog Number:
AG0026U3
Chemical Name:
2-Butene-1,4-diol, 2-[4-(methylsulfonyl)phenyl]-3-phenyl-, (2Z)-
CAS Number:
179174-76-6
Molecular Formula:
C17H18O4S
Molecular Weight:
318.3874
IUPAC Name:
2-(4-methylsulfonylphenyl)-3-phenylbut-2-ene-1,4-diol
InChI:
InChI=1S/C17H18O4S/c1-22(20,21)15-9-7-14(8-10-15)17(12-19)16(11-18)13-5-3-2-4-6-13/h2-10,18-19H,11-12H2,1H3
InChI Key:
PVJGCXAEEFPGIQ-UHFFFAOYSA-N
SMILES:
OC/C(=C(/c1ccccc1)\CO)/c1ccc(cc1)S(=O)(=O)C
Properties
Complexity:
475
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
318.093g/mol
Formal Charge:
0
Heavy Atom Count:
22
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
318.387g/mol
Monoisotopic Mass:
318.093g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
83A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
1
XLogP3:
2.2
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