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72269-63-7 | 5-Benzoxazolesulfonicacid,2-[4-[1,5-dihydro-3-methyl-5-oxo-1-(4-sulfophenyl)-4H-pyrazol-4-ylidene]-2-buten-1-ylidene]-3-ethyl-2,3-dihydro-
CAS No: 72269-63-7 Catalog No: AG005IG7 MDL No:
Product Description
Catalog Number:
AG005IG7
Chemical Name:
5-Benzoxazolesulfonicacid,2-[4-[1,5-dihydro-3-methyl-5-oxo-1-(4-sulfophenyl)-4H-pyrazol-4-ylidene]-2-buten-1-ylidene]-3-ethyl-2,3-dihydro-
CAS Number:
72269-63-7
Molecular Formula:
C23H21N3O8S2
Molecular Weight:
531.5581
IUPAC Name:
(2E)-3-ethyl-2-[(E,4Z)-4-[3-methyl-5-oxo-1-(4-sulfophenyl)pyrazol-4-ylidene]but-2-enylidene]-1,3-benzoxazole-5-sulfonic acid
InChI:
InChI=1S/C23H21N3O8S2/c1-3-25-20-14-18(36(31,32)33)12-13-21(20)34-22(25)7-5-4-6-19-15(2)24-26(23(19)27)16-8-10-17(11-9-16)35(28,29)30/h4-14H,3H2,1-2H3,(H,28,29,30)(H,31,32,33)/b5-4+,19-6-,22-7+
InChI Key:
WSJGSBXLYGLAKX-NFTBKWPJSA-N
SMILES:
CCn1c(=CC=CC=C2C(=NN(C2=O)c2ccc(cc2)S(=O)(=O)O)C)oc2c1cc(cc2)S(=O)(=O)O
EC Number:
276-557-0
Properties
Complexity:
1200
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
3
Exact Mass:
531.077g/mol
Formal Charge:
0
Heavy Atom Count:
36
Hydrogen Bond Acceptor Count:
10
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
531.554g/mol
Monoisotopic Mass:
531.077g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
171A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.2
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