1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2Z)-3-oxo-2-(3-oxo-5-sulfo-1H-indol-2-ylidene)-1H-indole-5-sulfonic acid

2.1.2 InChI

InChI=1S/C16H10N2O8S2/c19-15-9-5-7(27(21,22)23)1-3-11(9)17-13(15)14-16(20)10-6-8(28(24,25)26)2-4-12(10)18-14/h1-6,17-18H,(H,21,22,23)(H,24,25,26)/b14-13-

2.1.3 InChI Key

CFZXDJWFRVEWSR-YPKPFQOOSA-N

2.1.4 Canonical SMILES

C1=CC2=C(C=C1S(=O)(=O)O)C(=O)C(=C3C(=O)C4=C(N3)C=CC(=C4)S(=O)(=O)O)N2

2.1.5 Isomeric SMILES

C1=CC2=C(C=C1S(=O)(=O)O)C(=O)/C(=C/3\C(=O)C4=C(N3)C=CC(=C4)S(=O)(=O)O)/N2

2.2 Create Date

2005-03-25

3 Chemical and Physical Properties

Molecular Formula	C₁₆H₁₀N₂O₈S₂
Molecular Weight	422.4 g/mol
XLogP3	1.2
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	10
Rotatable Bond Count	2
Exact Mass	421.98785763 g/mol
Monoisotopic Mass	421.98785763 g/mol
Topological Polar Surface Area	184 A^2
Heavy Atom Count	28
Formal Charge	0
Complexity	882
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

Food Blue 2

Food Blue 2

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