Acetic acid, ((4-nitrophenyl)thio)-, compd. with 2,2'',2'''-nitrilotris(ethanol) (1:1)

HCID 59546

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Basic information

CAS: 102582-90-1
Standard SMILES: O=C([O-])CSc1ccc([N+](=O)[O-])cc1.OCC[NH+](CCO)CCO
InChIKey: SMEYVEUDNNKFIH-UHFFFAOYSA-N
Molecular formula: C14H22N2O7S
Average molar mass: 362.4 g/mol
Monoisotopic mass: 362.11477222

Names & identifiers

Preferred name: Acetic acid, ((4-nitrophenyl)thio)-, compd. with 2,2'',2'''-nitrilotris(ethanol) (1:1)
IUPAC: 2-(4-nitrophenyl)sulfanylacetate;tris(2-hydroxyethyl)azanium

Names & synonyms

102582-90-1((4-Nitrophenyl)thio)acetic acid 2,2'',2'''-nitrilotris(ethanol) (1:1)DTXSID80145286RefChem:315995DTXCID4067777tris(2-hydroxyethyl)ammonium 4-nitrophenylsulfanylacetate2-Hydroxy-N,N-bis(2-hydroxyethyl)ethan-1-aminium [(4-nitrophenyl)sulfanyl]acetate

Database identifiers

CAS: 102582-90-1
PubChem CID: 59546
DTXSID: DTXSID80145286

Properties

Computed structural properties

Topological polar surface area: 176 Å²
Hydrogen bond donors: 4
Hydrogen bond acceptors: 8
Rotatable bonds: 8
Heavy atoms: 24
Formal charge: 0
Complexity: 270

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