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Home Sulfos 4-(3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamido)butanoic acid

4-(3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamido)butanoic acid

CAS No.:
781626-94-6
Catalog Number:
AG019JZP
Molecular Formula:
C13H17NO6S
Molecular Weight:
315.3422
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Product Description
Catalog Number:
AG019JZP
Chemical Name:
4-(3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamido)butanoic acid
CAS Number:
781626-94-6
Molecular Formula:
C13H17NO6S
Molecular Weight:
315.3422
MDL Number:
MFCD06353539
IUPAC Name:
4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)butanoic acid
InChI:
InChI=1S/C13H17NO6S/c15-13(16)3-1-6-14-21(17,18)10-4-5-11-12(9-10)20-8-2-7-19-11/h4-5,9,14H,1-3,6-8H2,(H,15,16)
InChI Key:
ITGYIUYEIZSBOC-UHFFFAOYSA-N
SMILES:
OC(=O)CCCNS(=O)(=O)c1ccc2c(c1)OCCCO2
Properties
Complexity:
446  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
315.078g/mol
Formal Charge:
0
Heavy Atom Count:
21  
Hydrogen Bond Acceptor Count:
7  
Hydrogen Bond Donor Count:
2  
Isotope Atom Count:
0
Molecular Weight:
315.34g/mol
Monoisotopic Mass:
315.078g/mol
Rotatable Bond Count:
6  
Topological Polar Surface Area:
110A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.8  
Literature
Title Journal
Microsphere-based protease assays and screening application for lethal factor and factor Xa. Cytometry. Part A : the journal of the International Society for Analytical Cytology 20060501
Properties