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17641-40-6 | Acetic acid, 2-[4-(hydrazinylsulfonyl)phenoxy]-
CAS No: 17641-40-6 Catalog No: AG0024OM MDL No:
Product Description
Catalog Number:
AG0024OM
Chemical Name:
Acetic acid, 2-[4-(hydrazinylsulfonyl)phenoxy]-
CAS Number:
17641-40-6
Molecular Formula:
C8H10N2O5S
Molecular Weight:
246.2404
IUPAC Name:
2-[4-(hydrazinesulfonyl)phenoxy]acetic acid
InChI:
InChI=1S/C8H10N2O5S/c9-10-16(13,14)7-3-1-6(2-4-7)15-5-8(11)12/h1-4,10H,5,9H2,(H,11,12)
InChI Key:
XVCATKOOMCFPIY-UHFFFAOYSA-N
SMILES:
NNS(=O)(=O)c1ccc(cc1)OCC(=O)O
NSC Number:
165838
Properties
Complexity:
329
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
246.031g/mol
Formal Charge:
0
Heavy Atom Count:
16
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
246.237g/mol
Monoisotopic Mass:
246.031g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
127A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
-3.2
Literature
| Title | Journal |
|---|---|
| Application of CoMFA and CoMSIA 3D-QSAR and docking studies in optimization of mercaptobenzenesulfonamides as HIV-1 integrase inhibitors. | Journal of medicinal chemistry 20040115 |
| HIV-1 integrase pharmacophore: discovery of inhibitors through three-dimensional database searching. | Journal of medicinal chemistry 19970314 |
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