[(Z)-[2,2,2-trifluoro-1-(4-hydroxynaphthalen-1-yl)ethylidene]amino] 2-nitrobenzenesulfonate

C18H11F3N2O6S — CID 172943199

IUPAC[(Z)-[2,2,2-trifluoro-1-(4-hydroxynaphthalen-1-yl)ethylidene]amino] 2-nitrobenzenesulfonate
SMILESO=[N+]([O-])c1ccccc1S(=O)(=O)O/N=C(/c1ccc(O)c2ccccc12)C(F)(F)F
InChIInChI=1S/C18H11F3N2O6S/c19-18(20,21)17(13-9-10-15(24)12-6-2-1-5-11(12)13)22-29-30(27,28)16-8-4-3-7-14(16)23(25)26/h1-10,24H/b22-17-
InChIKeyREQXXROPXSAWNG-XLNRJJMWSA-N
MW440.36 g/mol
LogP4.13
Rot. Bonds5

About [(Z)-[2,2,2-trifluoro-1-(4-hydroxynaphthalen-1-yl)ethylidene]amino] 2-nitrobenzenesulfonate

[(Z)-[2,2,2-trifluoro-1-(4-hydroxynaphthalen-1-yl)ethylidene]amino] 2-nitrobenzenesulfonate (PubChem CID 172943199) has the molecular formula C18H11F3N2O6S and a molecular weight of 440.36 g/mol. Its IUPAC name is [(Z)-[2,2,2-trifluoro-1-(4-hydroxynaphthalen-1-yl)ethylidene]amino] 2-nitrobenzenesulfonate.

Molecular Properties

Compound Name[(Z)-[2,2,2-trifluoro-1-(4-hydroxynaphthalen-1-yl)ethylidene]amino] 2-nitrobenzenesulfonate
PubChem CID172943199
Molecular FormulaC18H11F3N2O6S
Molecular Weight440.36 g/mol
Exact Mass440.03
IUPAC Name[(Z)-[2,2,2-trifluoro-1-(4-hydroxynaphthalen-1-yl)ethylidene]amino] 2-nitrobenzenesulfonate
SMILESO=[N+]([O-])c1ccccc1S(=O)(=O)O/N=C(/c1ccc(O)c2ccccc12)C(F)(F)F
InChIInChI=1S/C18H11F3N2O6S/c19-18(20,21)17(13-9-10-15(24)12-6-2-1-5-11(12)13)22-29-30(27,28)16-8-4-3-7-14(16)23(25)26/h1-10,24H/b22-17-
InChIKeyREQXXROPXSAWNG-XLNRJJMWSA-N
XLogP4.13
TPSA119.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.36
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(Z)-[2,2,2-trifluoro-1-(4-hydroxynaphthalen-1-yl)ethylidene]amino] 2-nitrobenzenesulfonate?
The IUPAC name of [(Z)-[2,2,2-trifluoro-1-(4-hydroxynaphthalen-1-yl)ethylidene]amino] 2-nitrobenzenesulfonate (CID 172943199) is [(Z)-[2,2,2-trifluoro-1-(4-hydroxynaphthalen-1-yl)ethylidene]amino] 2-nitrobenzenesulfonate.
What is the SMILES notation for [(Z)-[2,2,2-trifluoro-1-(4-hydroxynaphthalen-1-yl)ethylidene]amino] 2-nitrobenzenesulfonate?
The canonical SMILES for [(Z)-[2,2,2-trifluoro-1-(4-hydroxynaphthalen-1-yl)ethylidene]amino] 2-nitrobenzenesulfonate is O=[N+]([O-])c1ccccc1S(=O)(=O)O/N=C(/c1ccc(O)c2ccccc12)C(F)(F)F.
What is the InChIKey of [(Z)-[2,2,2-trifluoro-1-(4-hydroxynaphthalen-1-yl)ethylidene]amino] 2-nitrobenzenesulfonate?
The InChIKey is REQXXROPXSAWNG-XLNRJJMWSA-N. The full InChI is InChI=1S/C18H11F3N2O6S/c19-18(20,21)17(13-9-10-15(24)12-6-2-1-5-11(12)13)22-29-30(27,28)16-8-4-3-7-14(16)23(25)26/h1-10,24H/b22-17-.
What are the key properties of [(Z)-[2,2,2-trifluoro-1-(4-hydroxynaphthalen-1-yl)ethylidene]amino] 2-nitrobenzenesulfonate?
[(Z)-[2,2,2-trifluoro-1-(4-hydroxynaphthalen-1-yl)ethylidene]amino] 2-nitrobenzenesulfonate has a molecular weight of 440.36 g/mol, XLogP of 4.13, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-[2,2,2-trifluoro-1-(4-hydroxynaphthalen-1-yl)ethylidene]amino] 2-nitrobenzenesulfonate is sourced from PubChem (CID 172943199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).