4-(4-fluorophenyl)-3-(2-methylphenyl)sulfonyl-3-prop-2-enyl-4H-chromen-2-one

C25H21FO4S — CID 175550615

IUPAC4-(4-fluorophenyl)-3-(2-methylphenyl)sulfonyl-3-prop-2-enyl-4H-chromen-2-one
SMILESC=CCC1(S(=O)(=O)c2ccccc2C)C(=O)Oc2ccccc2C1c1ccc(F)cc1
InChIInChI=1S/C25H21FO4S/c1-3-16-25(31(28,29)22-11-7-4-8-17(22)2)23(18-12-14-19(26)15-13-18)20-9-5-6-10-21(20)30-24(25)27/h3-15,23H,1,16H2,2H3
InChIKeyMSZAGUMQQDINCT-UHFFFAOYSA-N
MW436.50 g/mol
LogP4.97
Rot. Bonds5

About 4-(4-fluorophenyl)-3-(2-methylphenyl)sulfonyl-3-prop-2-enyl-4H-chromen-2-one

4-(4-fluorophenyl)-3-(2-methylphenyl)sulfonyl-3-prop-2-enyl-4H-chromen-2-one (PubChem CID 175550615) has the molecular formula C25H21FO4S and a molecular weight of 436.50 g/mol. Its IUPAC name is 4-(4-fluorophenyl)-3-(2-methylphenyl)sulfonyl-3-prop-2-enyl-4H-chromen-2-one.

Molecular Properties

Compound Name4-(4-fluorophenyl)-3-(2-methylphenyl)sulfonyl-3-prop-2-enyl-4H-chromen-2-one
PubChem CID175550615
Molecular FormulaC25H21FO4S
Molecular Weight436.50 g/mol
Exact Mass436.11
IUPAC Name4-(4-fluorophenyl)-3-(2-methylphenyl)sulfonyl-3-prop-2-enyl-4H-chromen-2-one
SMILESC=CCC1(S(=O)(=O)c2ccccc2C)C(=O)Oc2ccccc2C1c1ccc(F)cc1
InChIInChI=1S/C25H21FO4S/c1-3-16-25(31(28,29)22-11-7-4-8-17(22)2)23(18-12-14-19(26)15-13-18)20-9-5-6-10-21(20)30-24(25)27/h3-15,23H,1,16H2,2H3
InChIKeyMSZAGUMQQDINCT-UHFFFAOYSA-N
XLogP4.97
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.50
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(4-fluorophenyl)-3-(2-methylphenyl)sulfonyl-3-prop-2-enyl-4H-chromen-2-one?
The IUPAC name of 4-(4-fluorophenyl)-3-(2-methylphenyl)sulfonyl-3-prop-2-enyl-4H-chromen-2-one (CID 175550615) is 4-(4-fluorophenyl)-3-(2-methylphenyl)sulfonyl-3-prop-2-enyl-4H-chromen-2-one.
What is the SMILES notation for 4-(4-fluorophenyl)-3-(2-methylphenyl)sulfonyl-3-prop-2-enyl-4H-chromen-2-one?
The canonical SMILES for 4-(4-fluorophenyl)-3-(2-methylphenyl)sulfonyl-3-prop-2-enyl-4H-chromen-2-one is C=CCC1(S(=O)(=O)c2ccccc2C)C(=O)Oc2ccccc2C1c1ccc(F)cc1.
What is the InChIKey of 4-(4-fluorophenyl)-3-(2-methylphenyl)sulfonyl-3-prop-2-enyl-4H-chromen-2-one?
The InChIKey is MSZAGUMQQDINCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21FO4S/c1-3-16-25(31(28,29)22-11-7-4-8-17(22)2)23(18-12-14-19(26)15-13-18)20-9-5-6-10-21(20)30-24(25)27/h3-15,23H,1,16H2,2H3.
What are the key properties of 4-(4-fluorophenyl)-3-(2-methylphenyl)sulfonyl-3-prop-2-enyl-4H-chromen-2-one?
4-(4-fluorophenyl)-3-(2-methylphenyl)sulfonyl-3-prop-2-enyl-4H-chromen-2-one has a molecular weight of 436.50 g/mol, XLogP of 4.97, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluorophenyl)-3-(2-methylphenyl)sulfonyl-3-prop-2-enyl-4H-chromen-2-one is sourced from PubChem (CID 175550615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).