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123226-56-2 | Dibenz[b,e]oxepin-2-carboxylic acid, 6,11-dihydro-11-[[2-[(2-thienylsulfonyl)amino]ethyl]thio]-
CAS No: 123226-56-2 Catalog No: AG000K7H MDL No:
Product Description
Catalog Number:
AG000K7H
Chemical Name:
Dibenz[b,e]oxepin-2-carboxylic acid, 6,11-dihydro-11-[[2-[(2-thienylsulfonyl)amino]ethyl]thio]-
CAS Number:
123226-56-2
Molecular Formula:
C21H19NO5S3
Molecular Weight:
461.5743
IUPAC Name:
11-[2-(thiophen-2-ylsulfonylamino)ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid
InChI:
InChI=1S/C21H19NO5S3/c23-21(24)14-7-8-18-17(12-14)20(16-5-2-1-4-15(16)13-27-18)29-11-9-22-30(25,26)19-6-3-10-28-19/h1-8,10,12,20,22H,9,11,13H2,(H,23,24)
InChI Key:
FWAIMJFFTBLKLA-UHFFFAOYSA-N
SMILES:
OC(=O)c1ccc2c(c1)C(SCCNS(=O)(=O)c1cccs1)c1ccccc1CO2
Properties
Complexity:
697
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
461.043g/mol
Formal Charge:
0
Heavy Atom Count:
30
Hydrogen Bond Acceptor Count:
8
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
461.565g/mol
Monoisotopic Mass:
461.043g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
155A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
3.8
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