2-[4-[2-(4-fluorophenyl)ethenyl]phenyl]sulfonyl-3-methylbenzoic acid

C22H17FO4S — CID 68532916

IUPAC2-[4-[2-(4-fluorophenyl)ethenyl]phenyl]sulfonyl-3-methylbenzoic acid
SMILESCc1cccc(C(=O)O)c1S(=O)(=O)c1ccc(C=Cc2ccc(F)cc2)cc1
InChIInChI=1S/C22H17FO4S/c1-15-3-2-4-20(22(24)25)21(15)28(26,27)19-13-9-17(10-14-19)6-5-16-7-11-18(23)12-8-16/h2-14H,1H3,(H,24,25)
InChIKeyMDXTZPCPDJQPBU-UHFFFAOYSA-N
MW396.44 g/mol
LogP4.84
Rot. Bonds5

About 2-[4-[2-(4-fluorophenyl)ethenyl]phenyl]sulfonyl-3-methylbenzoic acid

2-[4-[2-(4-fluorophenyl)ethenyl]phenyl]sulfonyl-3-methylbenzoic acid (PubChem CID 68532916) has the molecular formula C22H17FO4S and a molecular weight of 396.44 g/mol. Its IUPAC name is 2-[4-[2-(4-fluorophenyl)ethenyl]phenyl]sulfonyl-3-methylbenzoic acid.

Molecular Properties

Compound Name2-[4-[2-(4-fluorophenyl)ethenyl]phenyl]sulfonyl-3-methylbenzoic acid
PubChem CID68532916
Molecular FormulaC22H17FO4S
Molecular Weight396.44 g/mol
Exact Mass396.08
IUPAC Name2-[4-[2-(4-fluorophenyl)ethenyl]phenyl]sulfonyl-3-methylbenzoic acid
SMILESCc1cccc(C(=O)O)c1S(=O)(=O)c1ccc(C=Cc2ccc(F)cc2)cc1
InChIInChI=1S/C22H17FO4S/c1-15-3-2-4-20(22(24)25)21(15)28(26,27)19-13-9-17(10-14-19)6-5-16-7-11-18(23)12-8-16/h2-14H,1H3,(H,24,25)
InChIKeyMDXTZPCPDJQPBU-UHFFFAOYSA-N
XLogP4.84
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.44
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[(E)-2-(4-fluorophenyl)ethenyl]phenyl]sulfonyl-3-methylbenzoic acid
CID 68532913
2-[4-[(E)-2-(4-fluorophenyl)ethenyl]phenyl]sulfonylpyridine-3-carboxamide
CID 68879948
2-[4-[2-(4-fluorophenyl)ethenyl]phenyl]sulfonylpyridine-3-carbonyl chloride
CID 173123393
ethane;2-fluoro-3-methylbenzoic acid
CID 145191844
3-[(E)-2-(4-fluorophenyl)ethenyl]-2-pyrrol-1-ylbenzoic acid
CID 118078108
N-[4-[(2,6-dimethylphenyl)sulfamoyl]phenyl]-3-(4-fluorophenyl)prop-2-enamide
CID 4934055
2-(4-fluoroanilino)-3-methylbenzoic acid
CID 174940932
(E)-N-(benzenesulfonyl)-N-(2,3-dimethylphenyl)-3-(4-fluorophenyl)prop-2-enamide
CID 19212274
2-[(E)-3-(4-fluorophenyl)prop-2-enyl]benzoic acid
CID 122391746
methyl 2-[(4-fluorophenyl)sulfonylamino]-3-methylbenzoate
CID 22633909
4-methylbenzenesulfonic acid;2-methylbenzoic acid
CID 175869263
2-[4-[(E)-2-(2,4-difluorophenyl)ethenyl]phenyl]sulfonylbenzamide
CID 21099433

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(4-fluorophenyl)ethenyl]phenyl]sulfonyl-3-methylbenzoic acid?
The IUPAC name of 2-[4-[2-(4-fluorophenyl)ethenyl]phenyl]sulfonyl-3-methylbenzoic acid (CID 68532916) is 2-[4-[2-(4-fluorophenyl)ethenyl]phenyl]sulfonyl-3-methylbenzoic acid.
What is the SMILES notation for 2-[4-[2-(4-fluorophenyl)ethenyl]phenyl]sulfonyl-3-methylbenzoic acid?
The canonical SMILES for 2-[4-[2-(4-fluorophenyl)ethenyl]phenyl]sulfonyl-3-methylbenzoic acid is Cc1cccc(C(=O)O)c1S(=O)(=O)c1ccc(C=Cc2ccc(F)cc2)cc1.
What is the InChIKey of 2-[4-[2-(4-fluorophenyl)ethenyl]phenyl]sulfonyl-3-methylbenzoic acid?
The InChIKey is MDXTZPCPDJQPBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17FO4S/c1-15-3-2-4-20(22(24)25)21(15)28(26,27)19-13-9-17(10-14-19)6-5-16-7-11-18(23)12-8-16/h2-14H,1H3,(H,24,25).
What are the key properties of 2-[4-[2-(4-fluorophenyl)ethenyl]phenyl]sulfonyl-3-methylbenzoic acid?
2-[4-[2-(4-fluorophenyl)ethenyl]phenyl]sulfonyl-3-methylbenzoic acid has a molecular weight of 396.44 g/mol, XLogP of 4.84, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(4-fluorophenyl)ethenyl]phenyl]sulfonyl-3-methylbenzoic acid is sourced from PubChem (CID 68532916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).