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161992-82-1 | 2H-1-Benzopyran-2-one, 3-(2-benzothiazolyl)-7-(octadecyloxy)-
CAS No: 161992-82-1 Catalog No: AG001SLE MDL No:
Product Description
Catalog Number:
AG001SLE
Chemical Name:
2H-1-Benzopyran-2-one, 3-(2-benzothiazolyl)-7-(octadecyloxy)-
CAS Number:
161992-82-1
Molecular Formula:
C34H45NO3S
Molecular Weight:
547.7910
IUPAC Name:
3-(1,3-benzothiazol-2-yl)-7-octadecoxychromen-2-one
InChI:
InChI=1S/C34H45NO3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-24-37-28-23-22-27-25-29(34(36)38-31(27)26-28)33-35-30-20-17-18-21-32(30)39-33/h17-18,20-23,25-26H,2-16,19,24H2,1H3
InChI Key:
CJGKLHFROZQZHH-UHFFFAOYSA-N
SMILES:
CCCCCCCCCCCCCCCCCCOc1ccc2c(c1)oc(=O)c(c2)c1nc2c(s1)cccc2
Properties
Complexity:
727
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
547.312g/mol
Formal Charge:
0
Heavy Atom Count:
39
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
547.798g/mol
Monoisotopic Mass:
547.312g/mol
Rotatable Bond Count:
19
Topological Polar Surface Area:
76.7A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
12.8
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