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181696-35-5 | Benzenesulfonic acid, 4-(5-methyl-3-phenyl-4-isoxazolyl)-
CAS No: 181696-35-5 Catalog No: AG002317 MDL No:
Product Description
Catalog Number:
AG002317
Chemical Name:
Benzenesulfonic acid, 4-(5-methyl-3-phenyl-4-isoxazolyl)-
CAS Number:
181696-35-5
Molecular Formula:
C16H13NO4S
Molecular Weight:
315.3437
IUPAC Name:
4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)benzenesulfonic acid
InChI:
InChI=1S/C16H13NO4S/c1-11-15(12-7-9-14(10-8-12)22(18,19)20)16(17-21-11)13-5-3-2-4-6-13/h2-10H,1H3,(H,18,19,20)
InChI Key:
LLWOSCPRJRUVST-UHFFFAOYSA-N
SMILES:
Cc1onc(c1c1ccc(cc1)S(=O)(=O)O)c1ccccc1
Properties
Complexity:
461
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
315.057g/mol
Formal Charge:
0
Heavy Atom Count:
22
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
315.343g/mol
Monoisotopic Mass:
315.057g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
88.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.8
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