[[2,2,2-trifluoro-1-(4-hydroxyphenyl)ethylidene]amino] sulfite

C8H5F3NO4S- — CID 163637076

IUPAC[[2,2,2-trifluoro-1-(4-hydroxyphenyl)ethylidene]amino] sulfite
SMILESO=S([O-])ON=C(c1ccc(O)cc1)C(F)(F)F
InChIInChI=1S/C8H6F3NO4S/c9-8(10,11)7(12-16-17(14)15)5-1-3-6(13)4-2-5/h1-4,13H,(H,14,15)/p-1
InChIKeyOUXGEKUJDPQJSP-UHFFFAOYSA-M
MW268.19 g/mol
LogP1.47
Rot. Bonds3

About [[2,2,2-trifluoro-1-(4-hydroxyphenyl)ethylidene]amino] sulfite

[[2,2,2-trifluoro-1-(4-hydroxyphenyl)ethylidene]amino] sulfite (PubChem CID 163637076) has the molecular formula C8H5F3NO4S- and a molecular weight of 268.19 g/mol. Its IUPAC name is [[2,2,2-trifluoro-1-(4-hydroxyphenyl)ethylidene]amino] sulfite.

Molecular Properties

Compound Name[[2,2,2-trifluoro-1-(4-hydroxyphenyl)ethylidene]amino] sulfite
PubChem CID163637076
Molecular FormulaC8H5F3NO4S-
Molecular Weight268.19 g/mol
Exact Mass267.99
IUPAC Name[[2,2,2-trifluoro-1-(4-hydroxyphenyl)ethylidene]amino] sulfite
SMILESO=S([O-])ON=C(c1ccc(O)cc1)C(F)(F)F
InChIInChI=1S/C8H6F3NO4S/c9-8(10,11)7(12-16-17(14)15)5-1-3-6(13)4-2-5/h1-4,13H,(H,14,15)/p-1
InChIKeyOUXGEKUJDPQJSP-UHFFFAOYSA-M
XLogP1.47
TPSA81.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.19
LogP ≤ 51.47
H-Bond Donors ≤ 51
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': 'sulfinic_acid', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [[2,2,2-trifluoro-1-(4-hydroxyphenyl)ethylidene]amino] sulfite?
The IUPAC name of [[2,2,2-trifluoro-1-(4-hydroxyphenyl)ethylidene]amino] sulfite (CID 163637076) is [[2,2,2-trifluoro-1-(4-hydroxyphenyl)ethylidene]amino] sulfite.
What is the SMILES notation for [[2,2,2-trifluoro-1-(4-hydroxyphenyl)ethylidene]amino] sulfite?
The canonical SMILES for [[2,2,2-trifluoro-1-(4-hydroxyphenyl)ethylidene]amino] sulfite is O=S([O-])ON=C(c1ccc(O)cc1)C(F)(F)F.
What is the InChIKey of [[2,2,2-trifluoro-1-(4-hydroxyphenyl)ethylidene]amino] sulfite?
The InChIKey is OUXGEKUJDPQJSP-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H6F3NO4S/c9-8(10,11)7(12-16-17(14)15)5-1-3-6(13)4-2-5/h1-4,13H,(H,14,15)/p-1.
What are the key properties of [[2,2,2-trifluoro-1-(4-hydroxyphenyl)ethylidene]amino] sulfite?
[[2,2,2-trifluoro-1-(4-hydroxyphenyl)ethylidene]amino] sulfite has a molecular weight of 268.19 g/mol, XLogP of 1.47, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [[2,2,2-trifluoro-1-(4-hydroxyphenyl)ethylidene]amino] sulfite is sourced from PubChem (CID 163637076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).