(E)-3-[2-(3-formylphenyl)-5-(trifluoromethylsulfonyloxy)phenyl]prop-2-enoic acid

C17H11F3O6S — CID 88879453

IUPAC(E)-3-[2-(3-formylphenyl)-5-(trifluoromethylsulfonyloxy)phenyl]prop-2-enoic acid
SMILESO=Cc1cccc(-c2ccc(OS(=O)(=O)C(F)(F)F)cc2/C=C/C(=O)O)c1
InChIInChI=1S/C17H11F3O6S/c18-17(19,20)27(24,25)26-14-5-6-15(13(9-14)4-7-16(22)23)12-3-1-2-11(8-12)10-21/h1-10H,(H,22,23)/b7-4+
InChIKeyMBDPRTGRZXXVFW-QPJJXVBHSA-N
MW400.33 g/mol
LogP3.49
Rot. Bonds6

About (E)-3-[2-(3-formylphenyl)-5-(trifluoromethylsulfonyloxy)phenyl]prop-2-enoic acid

(E)-3-[2-(3-formylphenyl)-5-(trifluoromethylsulfonyloxy)phenyl]prop-2-enoic acid (PubChem CID 88879453) has the molecular formula C17H11F3O6S and a molecular weight of 400.33 g/mol. Its IUPAC name is (E)-3-[2-(3-formylphenyl)-5-(trifluoromethylsulfonyloxy)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[2-(3-formylphenyl)-5-(trifluoromethylsulfonyloxy)phenyl]prop-2-enoic acid
PubChem CID88879453
Molecular FormulaC17H11F3O6S
Molecular Weight400.33 g/mol
Exact Mass400.02
IUPAC Name(E)-3-[2-(3-formylphenyl)-5-(trifluoromethylsulfonyloxy)phenyl]prop-2-enoic acid
SMILESO=Cc1cccc(-c2ccc(OS(=O)(=O)C(F)(F)F)cc2/C=C/C(=O)O)c1
InChIInChI=1S/C17H11F3O6S/c18-17(19,20)27(24,25)26-14-5-6-15(13(9-14)4-7-16(22)23)12-3-1-2-11(8-12)10-21/h1-10H,(H,22,23)/b7-4+
InChIKeyMBDPRTGRZXXVFW-QPJJXVBHSA-N
XLogP3.49
TPSA97.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.33
LogP ≤ 53.49
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'}

Analyze (E)-3-[2-(3-formylphenyl)-5-(trifluoromethylsulfonyloxy)phenyl]prop-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[2-(3-formylphenyl)-5-(trifluoromethylsulfonyloxy)phenyl]methylidene]butanoic acid
CID 173050791
[3-[(E)-3-amino-3-oxoprop-1-enyl]-4-(3-nitrophenyl)phenyl] trifluoromethanesulfonate
CID 142751693
[3-[(E)-3-amino-3-oxoprop-1-enyl]-4-(3-phenylmethoxyphenyl)phenyl] trifluoromethanesulfonate
CID 134229858
(E)-3-[2-[4-(3-ethylphenyl)-3-formylphenyl]-5-methoxyphenyl]prop-2-enoic acid
CID 130342680
(E)-3-[5-fluoro-2-[3-(trifluoromethyl)phenyl]phenyl]prop-2-enoic acid
CID 134622161
(E)-3-[2-(3-fluorophenyl)-5-(trifluoromethyl)phenyl]prop-2-enoic acid
CID 46313346
(E)-3-[5-fluoro-2-[4-(trifluoromethoxy)phenyl]phenyl]prop-2-enoic acid
CID 118822082
(E)-3-[2-[4-[3-(hydroxymethyl)phenyl]-3-methylphenyl]-5-methoxyphenyl]prop-2-enoic acid
CID 130342948
(E)-3-[3-[2-(trifluoromethoxy)phenyl]phenyl]prop-2-enoic acid
CID 16768784
[6-(trifluoromethylsulfonyloxy)naphthalen-2-yl] trifluoromethanesulfonate
CID 11761662
(E)-3-[3,5-dimethyl-4-(trifluoromethylsulfonyloxy)phenyl]prop-2-enoic acid
CID 22134792
(E)-3-[2-(3-formyl-4-pyridin-3-ylphenyl)-5-phenylmethoxyphenyl]prop-2-enoic acid
CID 87293717

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-(3-formylphenyl)-5-(trifluoromethylsulfonyloxy)phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[2-(3-formylphenyl)-5-(trifluoromethylsulfonyloxy)phenyl]prop-2-enoic acid (CID 88879453) is (E)-3-[2-(3-formylphenyl)-5-(trifluoromethylsulfonyloxy)phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[2-(3-formylphenyl)-5-(trifluoromethylsulfonyloxy)phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[2-(3-formylphenyl)-5-(trifluoromethylsulfonyloxy)phenyl]prop-2-enoic acid is O=Cc1cccc(-c2ccc(OS(=O)(=O)C(F)(F)F)cc2/C=C/C(=O)O)c1.
What is the InChIKey of (E)-3-[2-(3-formylphenyl)-5-(trifluoromethylsulfonyloxy)phenyl]prop-2-enoic acid?
The InChIKey is MBDPRTGRZXXVFW-QPJJXVBHSA-N. The full InChI is InChI=1S/C17H11F3O6S/c18-17(19,20)27(24,25)26-14-5-6-15(13(9-14)4-7-16(22)23)12-3-1-2-11(8-12)10-21/h1-10H,(H,22,23)/b7-4+.
What are the key properties of (E)-3-[2-(3-formylphenyl)-5-(trifluoromethylsulfonyloxy)phenyl]prop-2-enoic acid?
(E)-3-[2-(3-formylphenyl)-5-(trifluoromethylsulfonyloxy)phenyl]prop-2-enoic acid has a molecular weight of 400.33 g/mol, XLogP of 3.49, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-(3-formylphenyl)-5-(trifluoromethylsulfonyloxy)phenyl]prop-2-enoic acid is sourced from PubChem (CID 88879453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).