[[2-fluoro-1-[4-[3-[4-(2,2,2-trifluoroacetyl)phenoxy]propoxy]phenyl]ethylidene]amino] butane-1-sulfonate

C23H25F4NO6S — CID 154271020

IUPAC[[2-fluoro-1-[4-[3-[4-(2,2,2-trifluoroacetyl)phenoxy]propoxy]phenyl]ethylidene]amino] butane-1-sulfonate
SMILESCCCCS(=O)(=O)ON=C(CF)c1ccc(OCCCOc2ccc(C(=O)C(F)(F)F)cc2)cc1
InChIInChI=1S/C23H25F4NO6S/c1-2-3-15-35(30,31)34-28-21(16-24)17-5-9-19(10-6-17)32-13-4-14-33-20-11-7-18(8-12-20)22(29)23(25,26)27/h5-12H,2-4,13-16H2,1H3
InChIKeyOQEZEBLMLDFMJE-UHFFFAOYSA-N
MW519.51 g/mol
LogP5.10
Rot. Bonds14

About [[2-fluoro-1-[4-[3-[4-(2,2,2-trifluoroacetyl)phenoxy]propoxy]phenyl]ethylidene]amino] butane-1-sulfonate

[[2-fluoro-1-[4-[3-[4-(2,2,2-trifluoroacetyl)phenoxy]propoxy]phenyl]ethylidene]amino] butane-1-sulfonate (PubChem CID 154271020) has the molecular formula C23H25F4NO6S and a molecular weight of 519.51 g/mol. Its IUPAC name is [[2-fluoro-1-[4-[3-[4-(2,2,2-trifluoroacetyl)phenoxy]propoxy]phenyl]ethylidene]amino] butane-1-sulfonate.

Molecular Properties

Compound Name[[2-fluoro-1-[4-[3-[4-(2,2,2-trifluoroacetyl)phenoxy]propoxy]phenyl]ethylidene]amino] butane-1-sulfonate
PubChem CID154271020
Molecular FormulaC23H25F4NO6S
Molecular Weight519.51 g/mol
Exact Mass519.13
IUPAC Name[[2-fluoro-1-[4-[3-[4-(2,2,2-trifluoroacetyl)phenoxy]propoxy]phenyl]ethylidene]amino] butane-1-sulfonate
SMILESCCCCS(=O)(=O)ON=C(CF)c1ccc(OCCCOc2ccc(C(=O)C(F)(F)F)cc2)cc1
InChIInChI=1S/C23H25F4NO6S/c1-2-3-15-35(30,31)34-28-21(16-24)17-5-9-19(10-6-17)32-13-4-14-33-20-11-7-18(8-12-20)22(29)23(25,26)27/h5-12H,2-4,13-16H2,1H3
InChIKeyOQEZEBLMLDFMJE-UHFFFAOYSA-N
XLogP5.10
TPSA91.26 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.51
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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 [[2-fluoro-1-[4-[3-[4-(2,2,2-trifluoroacetyl)phenoxy]propoxy]phenyl]ethylidene]amino] butane-1-sulfonate?
The IUPAC name of [[2-fluoro-1-[4-[3-[4-(2,2,2-trifluoroacetyl)phenoxy]propoxy]phenyl]ethylidene]amino] butane-1-sulfonate (CID 154271020) is [[2-fluoro-1-[4-[3-[4-(2,2,2-trifluoroacetyl)phenoxy]propoxy]phenyl]ethylidene]amino] butane-1-sulfonate.
What is the SMILES notation for [[2-fluoro-1-[4-[3-[4-(2,2,2-trifluoroacetyl)phenoxy]propoxy]phenyl]ethylidene]amino] butane-1-sulfonate?
The canonical SMILES for [[2-fluoro-1-[4-[3-[4-(2,2,2-trifluoroacetyl)phenoxy]propoxy]phenyl]ethylidene]amino] butane-1-sulfonate is CCCCS(=O)(=O)ON=C(CF)c1ccc(OCCCOc2ccc(C(=O)C(F)(F)F)cc2)cc1.
What is the InChIKey of [[2-fluoro-1-[4-[3-[4-(2,2,2-trifluoroacetyl)phenoxy]propoxy]phenyl]ethylidene]amino] butane-1-sulfonate?
The InChIKey is OQEZEBLMLDFMJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F4NO6S/c1-2-3-15-35(30,31)34-28-21(16-24)17-5-9-19(10-6-17)32-13-4-14-33-20-11-7-18(8-12-20)22(29)23(25,26)27/h5-12H,2-4,13-16H2,1H3.
What are the key properties of [[2-fluoro-1-[4-[3-[4-(2,2,2-trifluoroacetyl)phenoxy]propoxy]phenyl]ethylidene]amino] butane-1-sulfonate?
[[2-fluoro-1-[4-[3-[4-(2,2,2-trifluoroacetyl)phenoxy]propoxy]phenyl]ethylidene]amino] butane-1-sulfonate has a molecular weight of 519.51 g/mol, XLogP of 5.10, 14 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [[2-fluoro-1-[4-[3-[4-(2,2,2-trifluoroacetyl)phenoxy]propoxy]phenyl]ethylidene]amino] butane-1-sulfonate is sourced from PubChem (CID 154271020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).