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101377-46-2 | Benzoic acid, 4-chloro-2-(isocyanatosulfonyl)-, 1-methylethyl ester
CAS No: 101377-46-2 Catalog No: AG0004BR MDL No:
Product Description
Catalog Number:
AG0004BR
Chemical Name:
Benzoic acid, 4-chloro-2-(isocyanatosulfonyl)-, 1-methylethyl ester
CAS Number:
101377-46-2
Molecular Formula:
C11H10ClNO5S
Molecular Weight:
303.7188
IUPAC Name:
propan-2-yl 4-chloro-2-isocyanatosulfonylbenzoate
InChI:
InChI=1S/C11H10ClNO5S/c1-7(2)18-11(15)9-4-3-8(12)5-10(9)19(16,17)13-6-14/h3-5,7H,1-2H3
InChI Key:
FEWHYEQVGRWMTA-UHFFFAOYSA-N
SMILES:
O=C=NS(=O)(=O)c1cc(Cl)ccc1C(=O)OC(C)C
Properties
Complexity:
478
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
302.997g/mol
Formal Charge:
0
Heavy Atom Count:
19
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
303.713g/mol
Monoisotopic Mass:
302.997g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
98.2A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.6
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