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

C15H12F3NO4S — CID 136592333

IUPAC[(Z)-[2,2,2-trifluoro-1-(4-hydroxyphenyl)ethylidene]amino] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)O/N=C(/c2ccc(O)cc2)C(F)(F)F)cc1
InChIInChI=1S/C15H12F3NO4S/c1-10-2-8-13(9-3-10)24(21,22)23-19-14(15(16,17)18)11-4-6-12(20)7-5-11/h2-9,20H,1H3/b19-14-
InChIKeyKCJICQKCMOBCRN-RGEXLXHISA-N
MW359.33 g/mol
LogP3.37
Rot. Bonds4

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

[(Z)-[2,2,2-trifluoro-1-(4-hydroxyphenyl)ethylidene]amino] 4-methylbenzenesulfonate (PubChem CID 136592333) has the molecular formula C15H12F3NO4S and a molecular weight of 359.33 g/mol. Its IUPAC name is [(Z)-[2,2,2-trifluoro-1-(4-hydroxyphenyl)ethylidene]amino] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(Z)-[2,2,2-trifluoro-1-(4-hydroxyphenyl)ethylidene]amino] 4-methylbenzenesulfonate
PubChem CID136592333
Molecular FormulaC15H12F3NO4S
Molecular Weight359.33 g/mol
Exact Mass359.04
IUPAC Name[(Z)-[2,2,2-trifluoro-1-(4-hydroxyphenyl)ethylidene]amino] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)O/N=C(/c2ccc(O)cc2)C(F)(F)F)cc1
InChIInChI=1S/C15H12F3NO4S/c1-10-2-8-13(9-3-10)24(21,22)23-19-14(15(16,17)18)11-4-6-12(20)7-5-11/h2-9,20H,1H3/b19-14-
InChIKeyKCJICQKCMOBCRN-RGEXLXHISA-N
XLogP3.37
TPSA75.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.33
LogP ≤ 53.37
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 [(Z)-[2,2,2-trifluoro-1-(4-hydroxyphenyl)ethylidene]amino] 4-methylbenzenesulfonate?
The IUPAC name of [(Z)-[2,2,2-trifluoro-1-(4-hydroxyphenyl)ethylidene]amino] 4-methylbenzenesulfonate (CID 136592333) is [(Z)-[2,2,2-trifluoro-1-(4-hydroxyphenyl)ethylidene]amino] 4-methylbenzenesulfonate.
What is the SMILES notation for [(Z)-[2,2,2-trifluoro-1-(4-hydroxyphenyl)ethylidene]amino] 4-methylbenzenesulfonate?
The canonical SMILES for [(Z)-[2,2,2-trifluoro-1-(4-hydroxyphenyl)ethylidene]amino] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)O/N=C(/c2ccc(O)cc2)C(F)(F)F)cc1.
What is the InChIKey of [(Z)-[2,2,2-trifluoro-1-(4-hydroxyphenyl)ethylidene]amino] 4-methylbenzenesulfonate?
The InChIKey is KCJICQKCMOBCRN-RGEXLXHISA-N. The full InChI is InChI=1S/C15H12F3NO4S/c1-10-2-8-13(9-3-10)24(21,22)23-19-14(15(16,17)18)11-4-6-12(20)7-5-11/h2-9,20H,1H3/b19-14-.
What are the key properties of [(Z)-[2,2,2-trifluoro-1-(4-hydroxyphenyl)ethylidene]amino] 4-methylbenzenesulfonate?
[(Z)-[2,2,2-trifluoro-1-(4-hydroxyphenyl)ethylidene]amino] 4-methylbenzenesulfonate has a molecular weight of 359.33 g/mol, XLogP of 3.37, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-[2,2,2-trifluoro-1-(4-hydroxyphenyl)ethylidene]amino] 4-methylbenzenesulfonate is sourced from PubChem (CID 136592333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).