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16574-43-9 | Spiro[3H-2,1-benzoxathiole-3,9'-[9H]xanthene]-3',4',5',6'-tetrol, 2',7'-dibromo-, 1,1-dioxide
CAS No: 16574-43-9 Catalog No: AG001WC8 MDL No:MFCD00148865
Product Description
Catalog Number:
AG001WC8
Chemical Name:
Spiro[3H-2,1-benzoxathiole-3,9'-[9H]xanthene]-3',4',5',6'-tetrol, 2',7'-dibromo-, 1,1-dioxide
CAS Number:
16574-43-9
Molecular Formula:
C19H10Br2O8S
Molecular Weight:
558.1509
MDL Number:
MFCD00148865
IUPAC Name:
2',7'-dibromo-1,1-dioxospiro[2,1λ6-benzoxathiole-3,9'-xanthene]-3',4',5',6'-tetrol
InChI:
InChI=1S/C19H10Br2O8S/c20-10-5-8-17(15(24)13(10)22)28-18-9(6-11(21)14(23)16(18)25)19(8)7-3-1-2-4-12(7)30(26,27)29-19/h1-6,22-25H
InChI Key:
QFXYYBXMARTXHI-UHFFFAOYSA-N
SMILES:
Brc1cc2c(c(c1O)O)Oc1c(C32OS(=O)(=O)c2c3cccc2)cc(c(c1O)O)Br
EC Number:
240-632-6
NSC Number:
315537
Properties
Complexity:
756
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
557.844g/mol
Formal Charge:
0
Heavy Atom Count:
30
Hydrogen Bond Acceptor Count:
8
Hydrogen Bond Donor Count:
4
Isotope Atom Count:
0
Molecular Weight:
558.149g/mol
Monoisotopic Mass:
555.846g/mol
Rotatable Bond Count:
0
Topological Polar Surface Area:
142A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.5
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