2-[[2-(3-formylphenyl)-5-(trifluoromethylsulfonyloxy)phenyl]methylidene]butanoic acid

C19H15F3O6S — CID 173050791

IUPAC2-[[2-(3-formylphenyl)-5-(trifluoromethylsulfonyloxy)phenyl]methylidene]butanoic acid
SMILESCCC(=Cc1cc(OS(=O)(=O)C(F)(F)F)ccc1-c1cccc(C=O)c1)C(=O)O
InChIInChI=1S/C19H15F3O6S/c1-2-13(18(24)25)9-15-10-16(28-29(26,27)19(20,21)22)6-7-17(15)14-5-3-4-12(8-14)11-23/h3-11H,2H2,1H3,(H,24,25)
InChIKeyNCZOISFDDILBSH-UHFFFAOYSA-N
MW428.38 g/mol
LogP4.27
Rot. Bonds7

About 2-[[2-(3-formylphenyl)-5-(trifluoromethylsulfonyloxy)phenyl]methylidene]butanoic acid

2-[[2-(3-formylphenyl)-5-(trifluoromethylsulfonyloxy)phenyl]methylidene]butanoic acid (PubChem CID 173050791) has the molecular formula C19H15F3O6S and a molecular weight of 428.38 g/mol. Its IUPAC name is 2-[[2-(3-formylphenyl)-5-(trifluoromethylsulfonyloxy)phenyl]methylidene]butanoic acid.

Molecular Properties

Compound Name2-[[2-(3-formylphenyl)-5-(trifluoromethylsulfonyloxy)phenyl]methylidene]butanoic acid
PubChem CID173050791
Molecular FormulaC19H15F3O6S
Molecular Weight428.38 g/mol
Exact Mass428.05
IUPAC Name2-[[2-(3-formylphenyl)-5-(trifluoromethylsulfonyloxy)phenyl]methylidene]butanoic acid
SMILESCCC(=Cc1cc(OS(=O)(=O)C(F)(F)F)ccc1-c1cccc(C=O)c1)C(=O)O
InChIInChI=1S/C19H15F3O6S/c1-2-13(18(24)25)9-15-10-16(28-29(26,27)19(20,21)22)6-7-17(15)14-5-3-4-12(8-14)11-23/h3-11H,2H2,1H3,(H,24,25)
InChIKeyNCZOISFDDILBSH-UHFFFAOYSA-N
XLogP4.27
TPSA97.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.38
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

(E)-3-[2-(3-formylphenyl)-5-(trifluoromethylsulfonyloxy)phenyl]prop-2-enoic acid
CID 88879453
[3-[(E)-3-amino-3-oxoprop-1-enyl]-4-(3-phenylmethoxyphenyl)phenyl] trifluoromethanesulfonate
CID 134229858
[3-[(E)-3-amino-3-oxoprop-1-enyl]-4-(3-nitrophenyl)phenyl] trifluoromethanesulfonate
CID 142751693
ethyl 3-[4-[4-(trifluoromethylsulfonyloxy)phenyl]phenyl]benzoate
CID 134944481
(2E)-2-[[2-amino-4-(trifluoromethoxy)phenyl]methylidene]butanoic acid
CID 146460887
[4-(3-formylphenyl)phenyl] 2-ethylhexanoate
CID 135345558
(2E)-2-[(2,6-dichlorophenyl)methylidene]butanoic acid
CID 90018909
(2Z)-2-[(3-bromophenyl)methylidene]butanoic acid
CID 88925191
2-(3-formylphenyl)benzaldehyde
CID 57186210
4-(trifluoromethylsulfonyloxy)phthalic acid
CID 87855598
tert-butyl 3-(3-formylphenyl)benzoate
CID 155970467
2-[(3-butanoyloxyphenyl)methylidene]butanoic acid
CID 54201876

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(3-formylphenyl)-5-(trifluoromethylsulfonyloxy)phenyl]methylidene]butanoic acid?
The IUPAC name of 2-[[2-(3-formylphenyl)-5-(trifluoromethylsulfonyloxy)phenyl]methylidene]butanoic acid (CID 173050791) is 2-[[2-(3-formylphenyl)-5-(trifluoromethylsulfonyloxy)phenyl]methylidene]butanoic acid.
What is the SMILES notation for 2-[[2-(3-formylphenyl)-5-(trifluoromethylsulfonyloxy)phenyl]methylidene]butanoic acid?
The canonical SMILES for 2-[[2-(3-formylphenyl)-5-(trifluoromethylsulfonyloxy)phenyl]methylidene]butanoic acid is CCC(=Cc1cc(OS(=O)(=O)C(F)(F)F)ccc1-c1cccc(C=O)c1)C(=O)O.
What is the InChIKey of 2-[[2-(3-formylphenyl)-5-(trifluoromethylsulfonyloxy)phenyl]methylidene]butanoic acid?
The InChIKey is NCZOISFDDILBSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F3O6S/c1-2-13(18(24)25)9-15-10-16(28-29(26,27)19(20,21)22)6-7-17(15)14-5-3-4-12(8-14)11-23/h3-11H,2H2,1H3,(H,24,25).
What are the key properties of 2-[[2-(3-formylphenyl)-5-(trifluoromethylsulfonyloxy)phenyl]methylidene]butanoic acid?
2-[[2-(3-formylphenyl)-5-(trifluoromethylsulfonyloxy)phenyl]methylidene]butanoic acid has a molecular weight of 428.38 g/mol, XLogP of 4.27, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(3-formylphenyl)-5-(trifluoromethylsulfonyloxy)phenyl]methylidene]butanoic acid is sourced from PubChem (CID 173050791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).