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245064-81-7 | 1H-Pyrrolo[2,3-b]pyridine-3-carboxylic acid, 1-(phenylsulfonyl)-, methyl ester
CAS No: 245064-81-7 Catalog No: AG002ODH MDL No:MFCD15529563
Product Description
Catalog Number:
AG002ODH
Chemical Name:
1H-Pyrrolo[2,3-b]pyridine-3-carboxylic acid, 1-(phenylsulfonyl)-, methyl ester
CAS Number:
245064-81-7
Molecular Formula:
C15H12N2O4S
Molecular Weight:
316.3318
MDL Number:
MFCD15529563
IUPAC Name:
methyl 1-(benzenesulfonyl)pyrrolo[2,3-b]pyridine-3-carboxylate
InChI:
InChI=1S/C15H12N2O4S/c1-21-15(18)13-10-17(14-12(13)8-5-9-16-14)22(19,20)11-6-3-2-4-7-11/h2-10H,1H3
InChI Key:
PRKMFYZEFIQCKV-UHFFFAOYSA-N
SMILES:
COC(=O)c1cn(c2c1cccn2)S(=O)(=O)c1ccccc1
Properties
Complexity:
510
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
316.052g/mol
Formal Charge:
0
Heavy Atom Count:
22
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
316.331g/mol
Monoisotopic Mass:
316.052g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
86.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.3
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