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88331-83-3 | Benzenesulfonic acid, 4-[3-(4-formylphenyl)-1-oxo-2-propenyl]-
CAS No: 88331-83-3 Catalog No: AG0047CU MDL No:
Product Description
Catalog Number:
AG0047CU
Chemical Name:
Benzenesulfonic acid, 4-[3-(4-formylphenyl)-1-oxo-2-propenyl]-
CAS Number:
88331-83-3
Molecular Formula:
C16H12O5S
Molecular Weight:
316.3285
IUPAC Name:
4-[3-(4-formylphenyl)prop-2-enoyl]benzenesulfonic acid
InChI:
InChI=1S/C16H12O5S/c17-11-13-3-1-12(2-4-13)5-10-16(18)14-6-8-15(9-7-14)22(19,20)21/h1-11H,(H,19,20,21)
InChI Key:
KLMWIGSUCRWJSL-UHFFFAOYSA-N
SMILES:
O=Cc1ccc(cc1)C=CC(=O)c1ccc(cc1)S(=O)(=O)O
Properties
Complexity:
515
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
316.041g/mol
Formal Charge:
0
Heavy Atom Count:
22
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
316.327g/mol
Monoisotopic Mass:
316.041g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
96.9A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
1
XLogP3:
1.9
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