sodium (Z)-1,1,1-trifluoro-4-[4-(3-methylperoxysulfanylphenyl)phenyl]-4-oxobut-2-en-2-olate

C17H12F3NaO4S — CID 168837420

IUPACsodium (Z)-1,1,1-trifluoro-4-[4-(3-methylperoxysulfanylphenyl)phenyl]-4-oxobut-2-en-2-olate
SMILESCOOSc1cccc(-c2ccc(C(=O)/C=C(\[O-])C(F)(F)F)cc2)c1.[Na+]
InChIInChI=1S/C17H13F3O4S.Na/c1-23-24-25-14-4-2-3-13(9-14)11-5-7-12(8-6-11)15(21)10-16(22)17(18,19)20;/h2-10,22H,1H3;/q;+1/p-1/b16-10-;
InChIKeyMXFSHYKDEDMULS-HYMQDMCPSA-M
MW392.33 g/mol
LogP0.93
Rot. Bonds6

About sodium (Z)-1,1,1-trifluoro-4-[4-(3-methylperoxysulfanylphenyl)phenyl]-4-oxobut-2-en-2-olate

sodium (Z)-1,1,1-trifluoro-4-[4-(3-methylperoxysulfanylphenyl)phenyl]-4-oxobut-2-en-2-olate (PubChem CID 168837420) has the molecular formula C17H12F3NaO4S and a molecular weight of 392.33 g/mol. Its IUPAC name is sodium (Z)-1,1,1-trifluoro-4-[4-(3-methylperoxysulfanylphenyl)phenyl]-4-oxobut-2-en-2-olate.

Molecular Properties

Compound Namesodium (Z)-1,1,1-trifluoro-4-[4-(3-methylperoxysulfanylphenyl)phenyl]-4-oxobut-2-en-2-olate
PubChem CID168837420
Molecular FormulaC17H12F3NaO4S
Molecular Weight392.33 g/mol
Exact Mass392.03
IUPAC Namesodium (Z)-1,1,1-trifluoro-4-[4-(3-methylperoxysulfanylphenyl)phenyl]-4-oxobut-2-en-2-olate
SMILESCOOSc1cccc(-c2ccc(C(=O)/C=C(\[O-])C(F)(F)F)cc2)c1.[Na+]
InChIInChI=1S/C17H13F3O4S.Na/c1-23-24-25-14-4-2-3-13(9-14)11-5-7-12(8-6-11)15(21)10-16(22)17(18,19)20;/h2-10,22H,1H3;/q;+1/p-1/b16-10-;
InChIKeyMXFSHYKDEDMULS-HYMQDMCPSA-M
XLogP0.93
TPSA58.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.33
LogP ≤ 50.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of sodium (Z)-1,1,1-trifluoro-4-[4-(3-methylperoxysulfanylphenyl)phenyl]-4-oxobut-2-en-2-olate?
The IUPAC name of sodium (Z)-1,1,1-trifluoro-4-[4-(3-methylperoxysulfanylphenyl)phenyl]-4-oxobut-2-en-2-olate (CID 168837420) is sodium (Z)-1,1,1-trifluoro-4-[4-(3-methylperoxysulfanylphenyl)phenyl]-4-oxobut-2-en-2-olate.
What is the SMILES notation for sodium (Z)-1,1,1-trifluoro-4-[4-(3-methylperoxysulfanylphenyl)phenyl]-4-oxobut-2-en-2-olate?
The canonical SMILES for sodium (Z)-1,1,1-trifluoro-4-[4-(3-methylperoxysulfanylphenyl)phenyl]-4-oxobut-2-en-2-olate is COOSc1cccc(-c2ccc(C(=O)/C=C(\[O-])C(F)(F)F)cc2)c1.[Na+].
What is the InChIKey of sodium (Z)-1,1,1-trifluoro-4-[4-(3-methylperoxysulfanylphenyl)phenyl]-4-oxobut-2-en-2-olate?
The InChIKey is MXFSHYKDEDMULS-HYMQDMCPSA-M. The full InChI is InChI=1S/C17H13F3O4S.Na/c1-23-24-25-14-4-2-3-13(9-14)11-5-7-12(8-6-11)15(21)10-16(22)17(18,19)20;/h2-10,22H,1H3;/q;+1/p-1/b16-10-;.
What are the key properties of sodium (Z)-1,1,1-trifluoro-4-[4-(3-methylperoxysulfanylphenyl)phenyl]-4-oxobut-2-en-2-olate?
sodium (Z)-1,1,1-trifluoro-4-[4-(3-methylperoxysulfanylphenyl)phenyl]-4-oxobut-2-en-2-olate has a molecular weight of 392.33 g/mol, XLogP of 0.93, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (Z)-1,1,1-trifluoro-4-[4-(3-methylperoxysulfanylphenyl)phenyl]-4-oxobut-2-en-2-olate is sourced from PubChem (CID 168837420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).