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13653-18-4 | Benzenesulfonic acid, 3-amino-, phenyl ester
CAS No: 13653-18-4 Catalog No: AG001222 MDL No:MFCD27995552
Product Description
Catalog Number:
AG001222
Chemical Name:
Benzenesulfonic acid, 3-amino-, phenyl ester
CAS Number:
13653-18-4
Molecular Formula:
C12H11NO3S
Molecular Weight:
249.2856
MDL Number:
MFCD27995552
IUPAC Name:
phenyl 3-aminobenzenesulfonate
InChI:
InChI=1S/C12H11NO3S/c13-10-5-4-8-12(9-10)17(14,15)16-11-6-2-1-3-7-11/h1-9H,13H2
InChI Key:
CHJVFEINHNDFKC-UHFFFAOYSA-N
SMILES:
Nc1cccc(c1)S(=O)(=O)Oc1ccccc1
Properties
Complexity:
330
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
249.046g/mol
Formal Charge:
0
Heavy Atom Count:
17
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
249.284g/mol
Monoisotopic Mass:
249.046g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
77.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.4
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