(Z)-3-(2-fluoro-4-methylsulfonylphenyl)-2-(3-fluorophenyl)-4-hydroxypent-2-enal

C18H16F2O4S — CID 142097938

IUPAC(Z)-3-(2-fluoro-4-methylsulfonylphenyl)-2-(3-fluorophenyl)-4-hydroxypent-2-enal
SMILESCC(O)/C(=C(\C=O)c1cccc(F)c1)c1ccc(S(C)(=O)=O)cc1F
InChIInChI=1S/C18H16F2O4S/c1-11(22)18(16(10-21)12-4-3-5-13(19)8-12)15-7-6-14(9-17(15)20)25(2,23)24/h3-11,22H,1-2H3/b18-16-
InChIKeyHDJLTHFJEQWFFT-VLGSPTGOSA-N
MW366.39 g/mol
LogP2.86
Rot. Bonds5

About (Z)-3-(2-fluoro-4-methylsulfonylphenyl)-2-(3-fluorophenyl)-4-hydroxypent-2-enal

(Z)-3-(2-fluoro-4-methylsulfonylphenyl)-2-(3-fluorophenyl)-4-hydroxypent-2-enal (PubChem CID 142097938) has the molecular formula C18H16F2O4S and a molecular weight of 366.39 g/mol. Its IUPAC name is (Z)-3-(2-fluoro-4-methylsulfonylphenyl)-2-(3-fluorophenyl)-4-hydroxypent-2-enal.

Molecular Properties

Compound Name(Z)-3-(2-fluoro-4-methylsulfonylphenyl)-2-(3-fluorophenyl)-4-hydroxypent-2-enal
PubChem CID142097938
Molecular FormulaC18H16F2O4S
Molecular Weight366.39 g/mol
Exact Mass366.07
IUPAC Name(Z)-3-(2-fluoro-4-methylsulfonylphenyl)-2-(3-fluorophenyl)-4-hydroxypent-2-enal
SMILESCC(O)/C(=C(\C=O)c1cccc(F)c1)c1ccc(S(C)(=O)=O)cc1F
InChIInChI=1S/C18H16F2O4S/c1-11(22)18(16(10-21)12-4-3-5-13(19)8-12)15-7-6-14(9-17(15)20)25(2,23)24/h3-11,22H,1-2H3/b18-16-
InChIKeyHDJLTHFJEQWFFT-VLGSPTGOSA-N
XLogP2.86
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.39
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-3-(2-fluoro-4-methylsulfonylphenyl)-2-(3-fluorophenyl)-4-hydroxypent-2-enal?
The IUPAC name of (Z)-3-(2-fluoro-4-methylsulfonylphenyl)-2-(3-fluorophenyl)-4-hydroxypent-2-enal (CID 142097938) is (Z)-3-(2-fluoro-4-methylsulfonylphenyl)-2-(3-fluorophenyl)-4-hydroxypent-2-enal.
What is the SMILES notation for (Z)-3-(2-fluoro-4-methylsulfonylphenyl)-2-(3-fluorophenyl)-4-hydroxypent-2-enal?
The canonical SMILES for (Z)-3-(2-fluoro-4-methylsulfonylphenyl)-2-(3-fluorophenyl)-4-hydroxypent-2-enal is CC(O)/C(=C(\C=O)c1cccc(F)c1)c1ccc(S(C)(=O)=O)cc1F.
What is the InChIKey of (Z)-3-(2-fluoro-4-methylsulfonylphenyl)-2-(3-fluorophenyl)-4-hydroxypent-2-enal?
The InChIKey is HDJLTHFJEQWFFT-VLGSPTGOSA-N. The full InChI is InChI=1S/C18H16F2O4S/c1-11(22)18(16(10-21)12-4-3-5-13(19)8-12)15-7-6-14(9-17(15)20)25(2,23)24/h3-11,22H,1-2H3/b18-16-.
What are the key properties of (Z)-3-(2-fluoro-4-methylsulfonylphenyl)-2-(3-fluorophenyl)-4-hydroxypent-2-enal?
(Z)-3-(2-fluoro-4-methylsulfonylphenyl)-2-(3-fluorophenyl)-4-hydroxypent-2-enal has a molecular weight of 366.39 g/mol, XLogP of 2.86, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(2-fluoro-4-methylsulfonylphenyl)-2-(3-fluorophenyl)-4-hydroxypent-2-enal is sourced from PubChem (CID 142097938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).