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Home > Thiazole > 1312787-30-6
1312787-30-6 | 5-(4-((3-(2,6-diMethyl 4-(3-(Methylsulfonyl)propoxy)phenyl)phenyl)Methoxy)phenyl)isothiazol-3-ol 1-oxide
CAS No: 1312787-30-6 Catalog No: AG009CI3 MDL No:
Product Description
Catalog Number:
AG009CI3
Chemical Name:
5-(4-((3-(2,6-diMethyl 4-(3-(Methylsulfonyl)propoxy)phenyl)phenyl)Methoxy)phenyl)isothiazol-3-ol 1-oxide
CAS Number:
1312787-30-6
Molecular Formula:
C28H29NO6S2
Molecular Weight:
539.6630
IUPAC Name:
5-[4-[[3-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]phenyl]methoxy]phenyl]-1-oxo-1,2-thiazol-3-one
InChI:
InChI=1S/C28H29NO6S2/c1-19-14-25(34-12-5-13-37(3,32)33)15-20(2)28(19)23-7-4-6-21(16-23)18-35-24-10-8-22(9-11-24)26-17-27(30)29-36(26)31/h4,6-11,14-17H,5,12-13,18H2,1-3H3,(H,29,30)
InChI Key:
AUYCNSCKGNAXFS-UHFFFAOYSA-N
SMILES:
O=c1cc(s(=O)[nH]1)c1ccc(cc1)OCc1cccc(c1)c1c(C)cc(cc1C)OCCCS(=O)(=O)C
Properties
Complexity:
925
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
539.144g/mol
Formal Charge:
0
Heavy Atom Count:
37
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
539.661g/mol
Monoisotopic Mass:
539.144g/mol
Rotatable Bond Count:
10
Topological Polar Surface Area:
126A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.1
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