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Home > Nitro Compounds > 821791-95-1
821791-95-1 | Benzenesulfonic acid, 4-[[2-[[(4-nitrophenoxy)carbonyl]oxy]ethyl]thio]-
CAS No: 821791-95-1 Catalog No: AG0050M3 MDL No:
Product Description
Catalog Number:
AG0050M3
Chemical Name:
Benzenesulfonic acid, 4-[[2-[[(4-nitrophenoxy)carbonyl]oxy]ethyl]thio]-
CAS Number:
821791-95-1
Molecular Formula:
C15H13NO8S2
Molecular Weight:
399.3956
IUPAC Name:
4-[2-(4-nitrophenoxy)carbonyloxyethylsulfanyl]benzenesulfonic acid
InChI:
InChI=1S/C15H13NO8S2/c17-15(24-12-3-1-11(2-4-12)16(18)19)23-9-10-25-13-5-7-14(8-6-13)26(20,21)22/h1-8H,9-10H2,(H,20,21,22)
InChI Key:
DDWHNXQYMWFQNT-UHFFFAOYSA-N
SMILES:
O=C(Oc1ccc(cc1)[N+](=O)[O-])OCCSc1ccc(cc1)S(=O)(=O)O
Properties
Complexity:
569
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
399.008g/mol
Formal Charge:
0
Heavy Atom Count:
26
Hydrogen Bond Acceptor Count:
9
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
399.388g/mol
Monoisotopic Mass:
399.008g/mol
Rotatable Bond Count:
8
Topological Polar Surface Area:
169A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.9
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