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123226-48-2 | Dibenz[b,e]oxepin-2-carboxylic acid, 9-bromo-6,11-dihydro-11-[[2-[(phenylsulfonyl)amino]ethyl]thio]-
CAS No: 123226-48-2 Catalog No: AG000K7J MDL No:
Product Description
Catalog Number:
AG000K7J
Chemical Name:
Dibenz[b,e]oxepin-2-carboxylic acid, 9-bromo-6,11-dihydro-11-[[2-[(phenylsulfonyl)amino]ethyl]thio]-
CAS Number:
123226-48-2
Molecular Formula:
C23H20BrNO5S2
Molecular Weight:
534.4426
IUPAC Name:
11-[2-(benzenesulfonamido)ethylsulfanyl]-9-bromo-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid
InChI:
InChI=1S/C23H20BrNO5S2/c24-17-8-6-16-14-30-21-9-7-15(23(26)27)12-20(21)22(19(16)13-17)31-11-10-25-32(28,29)18-4-2-1-3-5-18/h1-9,12-13,22,25H,10-11,14H2,(H,26,27)
InChI Key:
CUEOARNCNVPJMT-UHFFFAOYSA-N
SMILES:
Brc1ccc2c(c1)C(SCCNS(=O)(=O)c1ccccc1)c1cc(ccc1OC2)C(=O)O
Properties
Complexity:
739
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
532.997g/mol
Formal Charge:
0
Heavy Atom Count:
32
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
534.439g/mol
Monoisotopic Mass:
532.997g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
126A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
4.5
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