(E)-1-(4-chlorophenyl)-2-[(4-fluorophenyl)methylsulfonyl]-3-(3-methylthiophen-2-yl)prop-2-en-1-one

C21H16ClFO3S2 — CID 52947878

IUPAC(E)-1-(4-chlorophenyl)-2-[(4-fluorophenyl)methylsulfonyl]-3-(3-methylthiophen-2-yl)prop-2-en-1-one
SMILESCc1ccsc1/C=C(\C(=O)c1ccc(Cl)cc1)S(=O)(=O)Cc1ccc(F)cc1
InChIInChI=1S/C21H16ClFO3S2/c1-14-10-11-27-19(14)12-20(21(24)16-4-6-17(22)7-5-16)28(25,26)13-15-2-8-18(23)9-3-15/h2-12H,13H2,1H3/b20-12+
InChIKeyMXKQWYVZOHBNBO-UDWIEESQSA-N
MW434.94 g/mol
LogP5.69
Rot. Bonds6

About (E)-1-(4-chlorophenyl)-2-[(4-fluorophenyl)methylsulfonyl]-3-(3-methylthiophen-2-yl)prop-2-en-1-one

(E)-1-(4-chlorophenyl)-2-[(4-fluorophenyl)methylsulfonyl]-3-(3-methylthiophen-2-yl)prop-2-en-1-one (PubChem CID 52947878) has the molecular formula C21H16ClFO3S2 and a molecular weight of 434.94 g/mol. Its IUPAC name is (E)-1-(4-chlorophenyl)-2-[(4-fluorophenyl)methylsulfonyl]-3-(3-methylthiophen-2-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(4-chlorophenyl)-2-[(4-fluorophenyl)methylsulfonyl]-3-(3-methylthiophen-2-yl)prop-2-en-1-one
PubChem CID52947878
Molecular FormulaC21H16ClFO3S2
Molecular Weight434.94 g/mol
Exact Mass434.02
IUPAC Name(E)-1-(4-chlorophenyl)-2-[(4-fluorophenyl)methylsulfonyl]-3-(3-methylthiophen-2-yl)prop-2-en-1-one
SMILESCc1ccsc1/C=C(\C(=O)c1ccc(Cl)cc1)S(=O)(=O)Cc1ccc(F)cc1
InChIInChI=1S/C21H16ClFO3S2/c1-14-10-11-27-19(14)12-20(21(24)16-4-6-17(22)7-5-16)28(25,26)13-15-2-8-18(23)9-3-15/h2-12H,13H2,1H3/b20-12+
InChIKeyMXKQWYVZOHBNBO-UDWIEESQSA-N
XLogP5.69
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.94
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-1-(4-chlorophenyl)-2-[(4-fluorophenyl)methylsulfonyl]-3-(3-methylthiophen-2-yl)prop-2-en-1-one?
The IUPAC name of (E)-1-(4-chlorophenyl)-2-[(4-fluorophenyl)methylsulfonyl]-3-(3-methylthiophen-2-yl)prop-2-en-1-one (CID 52947878) is (E)-1-(4-chlorophenyl)-2-[(4-fluorophenyl)methylsulfonyl]-3-(3-methylthiophen-2-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(4-chlorophenyl)-2-[(4-fluorophenyl)methylsulfonyl]-3-(3-methylthiophen-2-yl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(4-chlorophenyl)-2-[(4-fluorophenyl)methylsulfonyl]-3-(3-methylthiophen-2-yl)prop-2-en-1-one is Cc1ccsc1/C=C(\C(=O)c1ccc(Cl)cc1)S(=O)(=O)Cc1ccc(F)cc1.
What is the InChIKey of (E)-1-(4-chlorophenyl)-2-[(4-fluorophenyl)methylsulfonyl]-3-(3-methylthiophen-2-yl)prop-2-en-1-one?
The InChIKey is MXKQWYVZOHBNBO-UDWIEESQSA-N. The full InChI is InChI=1S/C21H16ClFO3S2/c1-14-10-11-27-19(14)12-20(21(24)16-4-6-17(22)7-5-16)28(25,26)13-15-2-8-18(23)9-3-15/h2-12H,13H2,1H3/b20-12+.
What are the key properties of (E)-1-(4-chlorophenyl)-2-[(4-fluorophenyl)methylsulfonyl]-3-(3-methylthiophen-2-yl)prop-2-en-1-one?
(E)-1-(4-chlorophenyl)-2-[(4-fluorophenyl)methylsulfonyl]-3-(3-methylthiophen-2-yl)prop-2-en-1-one has a molecular weight of 434.94 g/mol, XLogP of 5.69, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-chlorophenyl)-2-[(4-fluorophenyl)methylsulfonyl]-3-(3-methylthiophen-2-yl)prop-2-en-1-one is sourced from PubChem (CID 52947878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).