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23531-31-9 | Benzenesulfonic acid, 4-(acetylamino)-, 1-methylbutyl ester
CAS No: 23531-31-9 Catalog No: AG002NLC MDL No:
Product Description
Catalog Number:
AG002NLC
Chemical Name:
Benzenesulfonic acid, 4-(acetylamino)-, 1-methylbutyl ester
CAS Number:
23531-31-9
Molecular Formula:
C13H19NO4S
Molecular Weight:
285.3593
IUPAC Name:
pentan-2-yl 4-acetamidobenzenesulfonate
InChI:
InChI=1S/C13H19NO4S/c1-4-5-10(2)18-19(16,17)13-8-6-12(7-9-13)14-11(3)15/h6-10H,4-5H2,1-3H3,(H,14,15)
InChI Key:
HJEKITBPEBHUJX-UHFFFAOYSA-N
SMILES:
CCCC(OS(=O)(=O)c1ccc(cc1)NC(=O)C)C
Properties
Complexity:
380
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
285.103g/mol
Formal Charge:
0
Heavy Atom Count:
19
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
285.358g/mol
Monoisotopic Mass:
285.103g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
80.8A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
2.1
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