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FOY 251

CAT: 0024-sc-207702ASize: 2 mgDry Ice: NoHazardous: No
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CAT#:0024-sc-207702ASize:2 mg
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CAS Number
71079-09-9

Chemical Information

Benzeneacetic acid, 4-((4-((aminoiminomethyl)amino)benzoyl)oxy)-, methanesulfonate (1:1)

RN given refers to monomethanesulfonate

CAS Number71079-09-9
PubChem CID130394
IUPAC Name2-[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]acetic acid;methanesulfonic acid
Molecular FormulaC17H19N3O7S
Molecular Weight409.4
Topological Polar Surface Area191
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count8
Rotatable Bond Count6
Heavy Atom Count28
Formal Charge0
Complexity539
SMILES
CS(=O)(=O)O.C1=CC(=CC=C1CC(=O)O)OC(=O)C2=CC=C(C=C2)N=C(N)N
InChI
InChI=1S/C16H15N3O4.CH4O3S/c17-16(18)19-12-5-3-11(4-6-12)15(22)23-13-7-1-10(2-8-13)9-14(20)21;1-5(2,3)4/h1-8H,9H2,(H,20,21)(H4,17,18,19);1H3,(H,2,3,4)
InChIKey
JXMOPIDYHUYOED-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Benzeneacetic acid, 4-((4-((aminoiminomethyl)amino)benzoyl)oxy)-, methanesulfonate (1:1)
CAS: 71079-09-9
CID: 130394
Formula: C17H19N3O7S
MW: 409.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight409.4
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count8
Rotatable Bond Count6
Exact Mass409.09437113
Monoisotopic Mass409.09437113
Topological Polar Surface Area191 Ų
Heavy Atom Count28
Formal Charge0
Complexity539
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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