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1017789-74-0 | 1H-Pyrrole-3-acetic acid, 1-[(4-methylphenyl)sulfonyl]-
CAS No: 1017789-74-0 Catalog No: AG0005JS MDL No:
Product Description
Catalog Number:
AG0005JS
Chemical Name:
1H-Pyrrole-3-acetic acid, 1-[(4-methylphenyl)sulfonyl]-
CAS Number:
1017789-74-0
Molecular Formula:
C13H13NO4S
Molecular Weight:
279.3116
IUPAC Name:
2-[1-(4-methylphenyl)sulfonylpyrrol-3-yl]acetic acid
InChI:
InChI=1S/C13H13NO4S/c1-10-2-4-12(5-3-10)19(17,18)14-7-6-11(9-14)8-13(15)16/h2-7,9H,8H2,1H3,(H,15,16)
InChI Key:
WIMHMDZINBLLIL-UHFFFAOYSA-N
SMILES:
OC(=O)Cc1ccn(c1)S(=O)(=O)c1ccc(cc1)C
Properties
Complexity:
420
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
279.057g/mol
Formal Charge:
0
Heavy Atom Count:
19
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
279.31g/mol
Monoisotopic Mass:
279.057g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
84.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.7
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