[(Z)-[(4-methoxynaphthalen-1-yl)-phenylmethylidene]amino] trifluoromethanesulfonate

C19H14F3NO4S — CID 167051528

IUPAC[(Z)-[(4-methoxynaphthalen-1-yl)-phenylmethylidene]amino] trifluoromethanesulfonate
SMILESCOc1ccc(/C(=N\OS(=O)(=O)C(F)(F)F)c2ccccc2)c2ccccc12
InChIInChI=1S/C19H14F3NO4S/c1-26-17-12-11-16(14-9-5-6-10-15(14)17)18(13-7-3-2-4-8-13)23-27-28(24,25)19(20,21)22/h2-12H,1H3/b23-18-
InChIKeyHFXQPMSGRYBOOE-NKFKGCMQSA-N
MW409.39 g/mol
LogP4.47
Rot. Bonds5

About [(Z)-[(4-methoxynaphthalen-1-yl)-phenylmethylidene]amino] trifluoromethanesulfonate

[(Z)-[(4-methoxynaphthalen-1-yl)-phenylmethylidene]amino] trifluoromethanesulfonate (PubChem CID 167051528) has the molecular formula C19H14F3NO4S and a molecular weight of 409.39 g/mol. Its IUPAC name is [(Z)-[(4-methoxynaphthalen-1-yl)-phenylmethylidene]amino] trifluoromethanesulfonate.

Molecular Properties

Compound Name[(Z)-[(4-methoxynaphthalen-1-yl)-phenylmethylidene]amino] trifluoromethanesulfonate
PubChem CID167051528
Molecular FormulaC19H14F3NO4S
Molecular Weight409.39 g/mol
Exact Mass409.06
IUPAC Name[(Z)-[(4-methoxynaphthalen-1-yl)-phenylmethylidene]amino] trifluoromethanesulfonate
SMILESCOc1ccc(/C(=N\OS(=O)(=O)C(F)(F)F)c2ccccc2)c2ccccc12
InChIInChI=1S/C19H14F3NO4S/c1-26-17-12-11-16(14-9-5-6-10-15(14)17)18(13-7-3-2-4-8-13)23-27-28(24,25)19(20,21)22/h2-12H,1H3/b23-18-
InChIKeyHFXQPMSGRYBOOE-NKFKGCMQSA-N
XLogP4.47
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.39
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(Z)-[(4-methoxynaphthalen-1-yl)-phenylmethylidene]amino] trifluoromethanesulfonate?
The IUPAC name of [(Z)-[(4-methoxynaphthalen-1-yl)-phenylmethylidene]amino] trifluoromethanesulfonate (CID 167051528) is [(Z)-[(4-methoxynaphthalen-1-yl)-phenylmethylidene]amino] trifluoromethanesulfonate.
What is the SMILES notation for [(Z)-[(4-methoxynaphthalen-1-yl)-phenylmethylidene]amino] trifluoromethanesulfonate?
The canonical SMILES for [(Z)-[(4-methoxynaphthalen-1-yl)-phenylmethylidene]amino] trifluoromethanesulfonate is COc1ccc(/C(=N\OS(=O)(=O)C(F)(F)F)c2ccccc2)c2ccccc12.
What is the InChIKey of [(Z)-[(4-methoxynaphthalen-1-yl)-phenylmethylidene]amino] trifluoromethanesulfonate?
The InChIKey is HFXQPMSGRYBOOE-NKFKGCMQSA-N. The full InChI is InChI=1S/C19H14F3NO4S/c1-26-17-12-11-16(14-9-5-6-10-15(14)17)18(13-7-3-2-4-8-13)23-27-28(24,25)19(20,21)22/h2-12H,1H3/b23-18-.
What are the key properties of [(Z)-[(4-methoxynaphthalen-1-yl)-phenylmethylidene]amino] trifluoromethanesulfonate?
[(Z)-[(4-methoxynaphthalen-1-yl)-phenylmethylidene]amino] trifluoromethanesulfonate has a molecular weight of 409.39 g/mol, XLogP of 4.47, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-[(4-methoxynaphthalen-1-yl)-phenylmethylidene]amino] trifluoromethanesulfonate is sourced from PubChem (CID 167051528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).