[4-[3-ethoxy-3-oxo-2-[2-(trifluoromethyl)phenyl]propanoyl]phenyl]methanesulfinic acid

C19H17F3O5S — CID 70866334

IUPAC[4-[3-ethoxy-3-oxo-2-[2-(trifluoromethyl)phenyl]propanoyl]phenyl]methanesulfinic acid
SMILESCCOC(=O)C(C(=O)c1ccc(CS(=O)O)cc1)c1ccccc1C(F)(F)F
InChIInChI=1S/C19H17F3O5S/c1-2-27-18(24)16(14-5-3-4-6-15(14)19(20,21)22)17(23)13-9-7-12(8-10-13)11-28(25)26/h3-10,16H,2,11H2,1H3,(H,25,26)
InChIKeyVPFFHNRKPHZLBQ-UHFFFAOYSA-N
MW414.40 g/mol
LogP3.96
Rot. Bonds7

About [4-[3-ethoxy-3-oxo-2-[2-(trifluoromethyl)phenyl]propanoyl]phenyl]methanesulfinic acid

[4-[3-ethoxy-3-oxo-2-[2-(trifluoromethyl)phenyl]propanoyl]phenyl]methanesulfinic acid (PubChem CID 70866334) has the molecular formula C19H17F3O5S and a molecular weight of 414.40 g/mol. Its IUPAC name is [4-[3-ethoxy-3-oxo-2-[2-(trifluoromethyl)phenyl]propanoyl]phenyl]methanesulfinic acid.

Molecular Properties

Compound Name[4-[3-ethoxy-3-oxo-2-[2-(trifluoromethyl)phenyl]propanoyl]phenyl]methanesulfinic acid
PubChem CID70866334
Molecular FormulaC19H17F3O5S
Molecular Weight414.40 g/mol
Exact Mass414.07
IUPAC Name[4-[3-ethoxy-3-oxo-2-[2-(trifluoromethyl)phenyl]propanoyl]phenyl]methanesulfinic acid
SMILESCCOC(=O)C(C(=O)c1ccc(CS(=O)O)cc1)c1ccccc1C(F)(F)F
InChIInChI=1S/C19H17F3O5S/c1-2-27-18(24)16(14-5-3-4-6-15(14)19(20,21)22)17(23)13-9-7-12(8-10-13)11-28(25)26/h3-10,16H,2,11H2,1H3,(H,25,26)
InChIKeyVPFFHNRKPHZLBQ-UHFFFAOYSA-N
XLogP3.96
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.40
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[3-ethoxy-3-oxo-2-[2-(trifluoromethyl)phenyl]propanoyl]phenyl]methanesulfinic acid?
The IUPAC name of [4-[3-ethoxy-3-oxo-2-[2-(trifluoromethyl)phenyl]propanoyl]phenyl]methanesulfinic acid (CID 70866334) is [4-[3-ethoxy-3-oxo-2-[2-(trifluoromethyl)phenyl]propanoyl]phenyl]methanesulfinic acid.
What is the SMILES notation for [4-[3-ethoxy-3-oxo-2-[2-(trifluoromethyl)phenyl]propanoyl]phenyl]methanesulfinic acid?
The canonical SMILES for [4-[3-ethoxy-3-oxo-2-[2-(trifluoromethyl)phenyl]propanoyl]phenyl]methanesulfinic acid is CCOC(=O)C(C(=O)c1ccc(CS(=O)O)cc1)c1ccccc1C(F)(F)F.
What is the InChIKey of [4-[3-ethoxy-3-oxo-2-[2-(trifluoromethyl)phenyl]propanoyl]phenyl]methanesulfinic acid?
The InChIKey is VPFFHNRKPHZLBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F3O5S/c1-2-27-18(24)16(14-5-3-4-6-15(14)19(20,21)22)17(23)13-9-7-12(8-10-13)11-28(25)26/h3-10,16H,2,11H2,1H3,(H,25,26).
What are the key properties of [4-[3-ethoxy-3-oxo-2-[2-(trifluoromethyl)phenyl]propanoyl]phenyl]methanesulfinic acid?
[4-[3-ethoxy-3-oxo-2-[2-(trifluoromethyl)phenyl]propanoyl]phenyl]methanesulfinic acid has a molecular weight of 414.40 g/mol, XLogP of 3.96, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-ethoxy-3-oxo-2-[2-(trifluoromethyl)phenyl]propanoyl]phenyl]methanesulfinic acid is sourced from PubChem (CID 70866334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).