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Home > Nitro Compounds > 101554-76-1
101554-76-1 | 1H-Pyrrole-1-hexanoic acid, 2,5-dihydro-2,5-dioxo-, 2-nitro-4-sulfophenyl ester, sodium salt (1:1)
CAS No: 101554-76-1 Catalog No: AG0004RQ MDL No:MFCD00236937
Product Description
Catalog Number:
AG0004RQ
Chemical Name:
1H-Pyrrole-1-hexanoic acid, 2,5-dihydro-2,5-dioxo-, 2-nitro-4-sulfophenyl ester, sodium salt (1:1)
CAS Number:
101554-76-1
Molecular Formula:
C16H16N2NaO9S
Molecular Weight:
435.3610
MDL Number:
MFCD00236937
IUPAC Name:
sodium;4-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxy]-3-nitrobenzenesulfonate
InChI:
InChI=1S/C16H16N2O9S.Na/c19-14-7-8-15(20)17(14)9-3-1-2-4-16(21)27-13-6-5-11(28(24,25)26)10-12(13)18(22)23;/h5-8,10H,1-4,9H2,(H,24,25,26);/q;+1/p-1
InChI Key:
FRUFOUVTWCKBKQ-UHFFFAOYSA-M
SMILES:
O=C(Oc1ccc(cc1[N+](=O)[O-])S(=O)(=O)O)CCCCCN1C(=O)C=CC1=O.[Na]
Properties
Complexity:
735
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
434.04g/mol
Formal Charge:
0
Heavy Atom Count:
29
Hydrogen Bond Acceptor Count:
9
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
434.351g/mol
Monoisotopic Mass:
434.04g/mol
Rotatable Bond Count:
8
Topological Polar Surface Area:
175A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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