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365543-01-7 | 2,4-Dihydroxy-6-[2-(5-iodo-thiophen-2-yl)-vinyl]-benzoic acid ethyl ester
CAS No: 365543-01-7 Catalog No: AG00JS5O MDL No:MFCD12546809
Product Description
Catalog Number:
AG00JS5O
Chemical Name:
2,4-Dihydroxy-6-[2-(5-iodo-thiophen-2-yl)-vinyl]-benzoic acid ethyl ester
CAS Number:
365543-01-7
Molecular Formula:
C15H13IO4S
Molecular Weight:
416.2308
MDL Number:
MFCD12546809
IUPAC Name:
ethyl 2,4-dihydroxy-6-[(E)-2-(5-iodothiophen-2-yl)ethenyl]benzoate
InChI:
InChI=1S/C15H13IO4S/c1-2-20-15(19)14-9(7-10(17)8-12(14)18)3-4-11-5-6-13(16)21-11/h3-8,17-18H,2H2,1H3/b4-3+
InChI Key:
QVNHOHCSFDFRCJ-ONEGZZNKSA-N
SMILES:
CCOC(=O)c1c(/C=C/c2ccc(s2)I)cc(cc1O)O
Properties
Complexity:
390
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
1
Exact Mass:
415.958g/mol
Formal Charge:
0
Heavy Atom Count:
21
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
416.229g/mol
Monoisotopic Mass:
415.958g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
95A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.7
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