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89412-73-7 | Benzoic acid, 2-(isocyanatosulfonyl)-, propyl ester
CAS No: 89412-73-7 Catalog No: AG00463D MDL No:
Product Description
Catalog Number:
AG00463D
Chemical Name:
Benzoic acid, 2-(isocyanatosulfonyl)-, propyl ester
CAS Number:
89412-73-7
Molecular Formula:
C11H11NO5S
Molecular Weight:
269.2737
IUPAC Name:
propyl 2-isocyanatosulfonylbenzoate
InChI:
InChI=1S/C11H11NO5S/c1-2-7-17-11(14)9-5-3-4-6-10(9)18(15,16)12-8-13/h3-6H,2,7H2,1H3
InChI Key:
PGROMCMLBBYTQK-UHFFFAOYSA-N
SMILES:
CCCOC(=O)c1ccccc1S(=O)(=O)N=C=O
Properties
Complexity:
433
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
269.036g/mol
Formal Charge:
0
Heavy Atom Count:
18
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
269.271g/mol
Monoisotopic Mass:
269.036g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
98.2A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3
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