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13771-70-5 | Benzo[b]thiophene-2-carboxylic acid, 5-iodo-, ethyl ester
CAS No: 13771-70-5 Catalog No: AG0013RO MDL No:
Product Description
Catalog Number:
AG0013RO
Chemical Name:
Benzo[b]thiophene-2-carboxylic acid, 5-iodo-, ethyl ester
CAS Number:
13771-70-5
Molecular Formula:
C11H9IO2S
Molecular Weight:
332.1574
IUPAC Name:
ethyl 5-iodo-1-benzothiophene-2-carboxylate
InChI:
InChI=1S/C11H9IO2S/c1-2-14-11(13)10-6-7-5-8(12)3-4-9(7)15-10/h3-6H,2H2,1H3
InChI Key:
BZSXRTIPOXRLPU-UHFFFAOYSA-N
SMILES:
CCOC(=O)c1cc2c(s1)ccc(c2)I
Properties
Complexity:
247
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
331.937g/mol
Formal Charge:
0
Heavy Atom Count:
15
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
332.155g/mol
Monoisotopic Mass:
331.937g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
54.5A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.1
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