[(2,2,2-trifluoro-1-phenylethylidene)amino] 4-hydroxybenzenesulfonate

C14H10F3NO4S — CID 86161480

IUPAC[(2,2,2-trifluoro-1-phenylethylidene)amino] 4-hydroxybenzenesulfonate
SMILESO=S(=O)(ON=C(c1ccccc1)C(F)(F)F)c1ccc(O)cc1
InChIInChI=1S/C14H10F3NO4S/c15-14(16,17)13(10-4-2-1-3-5-10)18-22-23(20,21)12-8-6-11(19)7-9-12/h1-9,19H
InChIKeyCIAONNAYIJKPNL-UHFFFAOYSA-N
MW345.30 g/mol
LogP3.06
Rot. Bonds4

About [(2,2,2-trifluoro-1-phenylethylidene)amino] 4-hydroxybenzenesulfonate

[(2,2,2-trifluoro-1-phenylethylidene)amino] 4-hydroxybenzenesulfonate (PubChem CID 86161480) has the molecular formula C14H10F3NO4S and a molecular weight of 345.30 g/mol. Its IUPAC name is [(2,2,2-trifluoro-1-phenylethylidene)amino] 4-hydroxybenzenesulfonate.

Molecular Properties

Compound Name[(2,2,2-trifluoro-1-phenylethylidene)amino] 4-hydroxybenzenesulfonate
PubChem CID86161480
Molecular FormulaC14H10F3NO4S
Molecular Weight345.30 g/mol
Exact Mass345.03
IUPAC Name[(2,2,2-trifluoro-1-phenylethylidene)amino] 4-hydroxybenzenesulfonate
SMILESO=S(=O)(ON=C(c1ccccc1)C(F)(F)F)c1ccc(O)cc1
InChIInChI=1S/C14H10F3NO4S/c15-14(16,17)13(10-4-2-1-3-5-10)18-22-23(20,21)12-8-6-11(19)7-9-12/h1-9,19H
InChIKeyCIAONNAYIJKPNL-UHFFFAOYSA-N
XLogP3.06
TPSA75.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.30
LogP ≤ 53.06
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'}

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Frequently Asked Questions

What is the IUPAC name of [(2,2,2-trifluoro-1-phenylethylidene)amino] 4-hydroxybenzenesulfonate?
The IUPAC name of [(2,2,2-trifluoro-1-phenylethylidene)amino] 4-hydroxybenzenesulfonate (CID 86161480) is [(2,2,2-trifluoro-1-phenylethylidene)amino] 4-hydroxybenzenesulfonate.
What is the SMILES notation for [(2,2,2-trifluoro-1-phenylethylidene)amino] 4-hydroxybenzenesulfonate?
The canonical SMILES for [(2,2,2-trifluoro-1-phenylethylidene)amino] 4-hydroxybenzenesulfonate is O=S(=O)(ON=C(c1ccccc1)C(F)(F)F)c1ccc(O)cc1.
What is the InChIKey of [(2,2,2-trifluoro-1-phenylethylidene)amino] 4-hydroxybenzenesulfonate?
The InChIKey is CIAONNAYIJKPNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10F3NO4S/c15-14(16,17)13(10-4-2-1-3-5-10)18-22-23(20,21)12-8-6-11(19)7-9-12/h1-9,19H.
What are the key properties of [(2,2,2-trifluoro-1-phenylethylidene)amino] 4-hydroxybenzenesulfonate?
[(2,2,2-trifluoro-1-phenylethylidene)amino] 4-hydroxybenzenesulfonate has a molecular weight of 345.30 g/mol, XLogP of 3.06, 4 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-phenylethylidene)amino] 4-hydroxybenzenesulfonate is sourced from PubChem (CID 86161480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).