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19580-36-0 | 4-((4-Methylpiperazin-1-yl)sulfonyl)benzoic acid
CAS No: 19580-36-0 Catalog No: AG007R7O MDL No:MFCD00551821
Product Description
Catalog Number:
AG007R7O
Chemical Name:
4-((4-Methylpiperazin-1-yl)sulfonyl)benzoic acid
CAS Number:
19580-36-0
Molecular Formula:
C12H16N2O4S
Molecular Weight:
284.3314
MDL Number:
MFCD00551821
IUPAC Name:
4-(4-methylpiperazin-1-yl)sulfonylbenzoic acid
InChI:
InChI=1S/C12H16N2O4S/c1-13-6-8-14(9-7-13)19(17,18)11-4-2-10(3-5-11)12(15)16/h2-5H,6-9H2,1H3,(H,15,16)
InChI Key:
GTJAJCVRIVTFGC-UHFFFAOYSA-N
SMILES:
CN1CCN(CC1)S(=O)(=O)c1ccc(cc1)C(=O)O
Properties
Complexity:
416
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
284.083g/mol
Formal Charge:
0
Heavy Atom Count:
19
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
284.33g/mol
Monoisotopic Mass:
284.083g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
86.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
-1.9
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