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620103-21-1 | 4-{[4-(2-Hydroxyethyl)piperazin-1-yl]sulfonyl}benzoic acid
CAS No: 620103-21-1 Catalog No: AG01FMP4 MDL No:MFCD03723347
Product Description
Catalog Number:
AG01FMP4
Chemical Name:
4-{[4-(2-Hydroxyethyl)piperazin-1-yl]sulfonyl}benzoic acid
CAS Number:
620103-21-1
Molecular Formula:
C13H18N2O5S
Molecular Weight:
314.3574
MDL Number:
MFCD03723347
IUPAC Name:
4-[4-(2-hydroxyethyl)piperazin-1-yl]sulfonylbenzoic acid
InChI:
InChI=1S/C13H18N2O5S/c16-10-9-14-5-7-15(8-6-14)21(19,20)12-3-1-11(2-4-12)13(17)18/h1-4,16H,5-10H2,(H,17,18)
InChI Key:
MWIVTBBXKLCFRZ-UHFFFAOYSA-N
SMILES:
OCCN1CCN(CC1)S(=O)(=O)c1ccc(cc1)C(=O)O
Properties
Complexity:
446
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
314.094g/mol
Formal Charge:
0
Heavy Atom Count:
21
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
314.356g/mol
Monoisotopic Mass:
314.094g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
107A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
-2.6
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