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82963-06-2 | Acetic acid, [(6-nitro-2-benzothiazolyl)sulfonyl]-, 2-furanylmethyl ester
CAS No: 82963-06-2 Catalog No: AG005EHD MDL No:
Product Description
Catalog Number:
AG005EHD
Chemical Name:
Acetic acid, [(6-nitro-2-benzothiazolyl)sulfonyl]-, 2-furanylmethyl ester
CAS Number:
82963-06-2
Molecular Formula:
C14H10N2O7S2
Molecular Weight:
382.3684
IUPAC Name:
furan-2-ylmethyl 2-[(6-nitro-1,3-benzothiazol-2-yl)sulfonyl]acetate
InChI:
InChI=1S/C14H10N2O7S2/c17-13(23-7-10-2-1-5-22-10)8-25(20,21)14-15-11-4-3-9(16(18)19)6-12(11)24-14/h1-6H,7-8H2
InChI Key:
DAQPADSDPORMFP-UHFFFAOYSA-N
SMILES:
O=C(CS(=O)(=O)c1nc2c(s1)cc(cc2)[N+](=O)[O-])OCc1ccco1
Properties
Complexity:
616
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
381.993g/mol
Formal Charge:
0
Heavy Atom Count:
25
Hydrogen Bond Acceptor Count:
9
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
382.361g/mol
Monoisotopic Mass:
381.993g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
169A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.5
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