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102606-68-8 | Acetic acid, 2-[(4-chlorophenyl)sulfonyl]-, compd. with 2-amino-1-(4-nitrophenyl)-1,3-propanediol (1:1)
CAS No: 102606-68-8 Catalog No: AG0007WN MDL No:
Product Description
Catalog Number:
AG0007WN
Chemical Name:
Acetic acid, 2-[(4-chlorophenyl)sulfonyl]-, compd. with 2-amino-1-(4-nitrophenyl)-1,3-propanediol (1:1)
CAS Number:
102606-68-8
Molecular Formula:
C17H19ClN2O8S
Molecular Weight:
446.8594
IUPAC Name:
2-amino-1-(4-nitrophenyl)propane-1,3-diol;2-(4-chlorophenyl)sulfonylacetic acid
InChI:
InChI=1S/C9H12N2O4.C8H7ClO4S/c10-8(5-12)9(13)6-1-3-7(4-2-6)11(14)15;9-6-1-3-7(4-2-6)14(12,13)5-8(10)11/h1-4,8-9,12-13H,5,10H2;1-4H,5H2,(H,10,11)
InChI Key:
BIDTZFTZQKCPQF-UHFFFAOYSA-N
SMILES:
Clc1ccc(cc1)S(=O)(=O)CC(=O)O.OCC(C(c1ccc(cc1)[N+](=O)[O-])O)N
Properties
Complexity:
508
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
446.055g/mol
Formal Charge:
0
Heavy Atom Count:
29
Hydrogen Bond Acceptor Count:
9
Hydrogen Bond Donor Count:
4
Isotope Atom Count:
0
Molecular Weight:
446.855g/mol
Monoisotopic Mass:
446.055g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
192A^2
Undefined Atom Stereocenter Count:
2
Undefined Bond Stereocenter Count:
0
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