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1001414-06-7 | METHYL 3-IODO-1-(PHENYLSULFONYL)-1H-PYRROLO[2,3-B]PYRIDINE-5-CARBOXYLATE
CAS No: 1001414-06-7 Catalog No: AG00013C MDL No:
Product Description
Catalog Number:
AG00013C
Chemical Name:
METHYL 3-IODO-1-(PHENYLSULFONYL)-1H-PYRROLO[2,3-B]PYRIDINE-5-CARBOXYLATE
CAS Number:
1001414-06-7
Molecular Formula:
C15H11IN2O4S
Molecular Weight:
442.2283
IUPAC Name:
methyl 1-(benzenesulfonyl)-3-iodopyrrolo[2,3-b]pyridine-5-carboxylate
InChI:
InChI=1S/C15H11IN2O4S/c1-22-15(19)10-7-12-13(16)9-18(14(12)17-8-10)23(20,21)11-5-3-2-4-6-11/h2-9H,1H3
InChI Key:
CGWFHGFDELPPEG-UHFFFAOYSA-N
SMILES:
COC(=O)c1cnc2c(c1)c(I)cn2S(=O)(=O)c1ccccc1
Properties
Complexity:
544
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
441.948g/mol
Formal Charge:
0
Heavy Atom Count:
23
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
442.227g/mol
Monoisotopic Mass:
441.948g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
86.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3
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