5-(3,4-difluorophenyl)-6-hydroxy-4-(4-methylsulfonylphenyl)hex-4-enoic acid

C19H18F2O5S — CID 90981528

IUPAC5-(3,4-difluorophenyl)-6-hydroxy-4-(4-methylsulfonylphenyl)hex-4-enoic acid
SMILESCS(=O)(=O)c1ccc(C(CCC(=O)O)=C(CO)c2ccc(F)c(F)c2)cc1
InChIInChI=1S/C19H18F2O5S/c1-27(25,26)14-5-2-12(3-6-14)15(7-9-19(23)24)16(11-22)13-4-8-17(20)18(21)10-13/h2-6,8,10,22H,7,9,11H2,1H3,(H,23,24)
InChIKeyUIUVDISJFJRJNQ-UHFFFAOYSA-N
MW396.41 g/mol
LogP3.14
Rot. Bonds7

About 5-(3,4-difluorophenyl)-6-hydroxy-4-(4-methylsulfonylphenyl)hex-4-enoic acid

5-(3,4-difluorophenyl)-6-hydroxy-4-(4-methylsulfonylphenyl)hex-4-enoic acid (PubChem CID 90981528) has the molecular formula C19H18F2O5S and a molecular weight of 396.41 g/mol. Its IUPAC name is 5-(3,4-difluorophenyl)-6-hydroxy-4-(4-methylsulfonylphenyl)hex-4-enoic acid.

Molecular Properties

Compound Name5-(3,4-difluorophenyl)-6-hydroxy-4-(4-methylsulfonylphenyl)hex-4-enoic acid
PubChem CID90981528
Molecular FormulaC19H18F2O5S
Molecular Weight396.41 g/mol
Exact Mass396.08
IUPAC Name5-(3,4-difluorophenyl)-6-hydroxy-4-(4-methylsulfonylphenyl)hex-4-enoic acid
SMILESCS(=O)(=O)c1ccc(C(CCC(=O)O)=C(CO)c2ccc(F)c(F)c2)cc1
InChIInChI=1S/C19H18F2O5S/c1-27(25,26)14-5-2-12(3-6-14)15(7-9-19(23)24)16(11-22)13-4-8-17(20)18(21)10-13/h2-6,8,10,22H,7,9,11H2,1H3,(H,23,24)
InChIKeyUIUVDISJFJRJNQ-UHFFFAOYSA-N
XLogP3.14
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.41
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-(3,4-difluorophenyl)-6-hydroxy-4-(4-methylsulfonylphenyl)hex-4-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

Sulindac
CID 1548887
Sulindac Sulfone
CID 5472495
MF-tricyclic
CID 127923
5-Hydroxyrofecoxib
CID 9973893
Sulindac, (R)-
CID 16046677
Sulindac, (S)-
CID 11245227
5-Fluoro-2-methyl-1-((4-(methylsulfinyl)phenyl)methylene)-1H-indene-3-acetic acid
CID 5352
trans-Sulindac
CID 1548885
(Z)-5-Fluoro-2-methyl-1-[p-(methylsulfonyl)benzylidene]indene-3-acetic acid
CID 6158261
3-(3-Fluoro-phenyl)-4-(4-methanesulfonyl-phenyl)-5H-furan-2-one
CID 9923656
2(5H)-Furanone, 3-(4-fluorophenyl)-4-[4-(methylsulfonyl)phenyl]-
CID 10830394
3-(4-Fluoro-phenyl)-5-hydroxy-4-(4-methanesulfonyl-phenyl)-5-methyl-5H-furan-2-one
CID 21472741

Frequently Asked Questions

What is the IUPAC name of 5-(3,4-difluorophenyl)-6-hydroxy-4-(4-methylsulfonylphenyl)hex-4-enoic acid?
The IUPAC name of 5-(3,4-difluorophenyl)-6-hydroxy-4-(4-methylsulfonylphenyl)hex-4-enoic acid (CID 90981528) is 5-(3,4-difluorophenyl)-6-hydroxy-4-(4-methylsulfonylphenyl)hex-4-enoic acid.
What is the SMILES notation for 5-(3,4-difluorophenyl)-6-hydroxy-4-(4-methylsulfonylphenyl)hex-4-enoic acid?
The canonical SMILES for 5-(3,4-difluorophenyl)-6-hydroxy-4-(4-methylsulfonylphenyl)hex-4-enoic acid is CS(=O)(=O)c1ccc(C(CCC(=O)O)=C(CO)c2ccc(F)c(F)c2)cc1.
What is the InChIKey of 5-(3,4-difluorophenyl)-6-hydroxy-4-(4-methylsulfonylphenyl)hex-4-enoic acid?
The InChIKey is UIUVDISJFJRJNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F2O5S/c1-27(25,26)14-5-2-12(3-6-14)15(7-9-19(23)24)16(11-22)13-4-8-17(20)18(21)10-13/h2-6,8,10,22H,7,9,11H2,1H3,(H,23,24).
What are the key properties of 5-(3,4-difluorophenyl)-6-hydroxy-4-(4-methylsulfonylphenyl)hex-4-enoic acid?
5-(3,4-difluorophenyl)-6-hydroxy-4-(4-methylsulfonylphenyl)hex-4-enoic acid has a molecular weight of 396.41 g/mol, XLogP of 3.14, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,4-difluorophenyl)-6-hydroxy-4-(4-methylsulfonylphenyl)hex-4-enoic acid is sourced from PubChem (CID 90981528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).