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29637-29-4 | Benzenesulfonic acid, 4-[4-[4-(3-ethyl-2(3H)-benzoxazolylidene)-2-buten-1-ylidene]-4,5-dihydro-3-methyl-5-oxo-1H-pyrazol-1-yl]-
CAS No: 29637-29-4 Catalog No: AG002YYK MDL No:
Product Description
Catalog Number:
AG002YYK
Chemical Name:
Benzenesulfonic acid, 4-[4-[4-(3-ethyl-2(3H)-benzoxazolylidene)-2-buten-1-ylidene]-4,5-dihydro-3-methyl-5-oxo-1H-pyrazol-1-yl]-
CAS Number:
29637-29-4
Molecular Formula:
C23H21N3O5S
Molecular Weight:
451.4949
IUPAC Name:
4-[4-[4-(3-ethyl-1,3-benzoxazol-2-ylidene)but-2-enylidene]-3-methyl-5-oxopyrazol-1-yl]benzenesulfonic acid
InChI:
InChI=1S/C23H21N3O5S/c1-3-25-20-9-5-6-10-21(20)31-22(25)11-7-4-8-19-16(2)24-26(23(19)27)17-12-14-18(15-13-17)32(28,29)30/h4-15H,3H2,1-2H3,(H,28,29,30)
InChI Key:
ORAPKIMSYPKJRA-UHFFFAOYSA-N
SMILES:
CCn1c(=CC=CC=C2C(=NN(C2=O)c2ccc(cc2)S(=O)(=O)O)C)oc2c1cccc2
EC Number:
249-746-0
Properties
Complexity:
955
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
451.12g/mol
Formal Charge:
0
Heavy Atom Count:
32
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
451.497g/mol
Monoisotopic Mass:
451.12g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
108A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
3
XLogP3:
3.4
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