3-(3,4-difluorophenyl)sulfonyl-2-methyl-2-(4-methylphenyl)propanoic acid

C17H16F2O4S — CID 155510323

IUPAC3-(3,4-difluorophenyl)sulfonyl-2-methyl-2-(4-methylphenyl)propanoic acid
SMILESCc1ccc(C(C)(CS(=O)(=O)c2ccc(F)c(F)c2)C(=O)O)cc1
InChIInChI=1S/C17H16F2O4S/c1-11-3-5-12(6-4-11)17(2,16(20)21)10-24(22,23)13-7-8-14(18)15(19)9-13/h3-9H,10H2,1-2H3,(H,20,21)
InChIKeyRBOSJICEGWCQBT-UHFFFAOYSA-N
MW354.37 g/mol
LogP3.09
Rot. Bonds5

About 3-(3,4-difluorophenyl)sulfonyl-2-methyl-2-(4-methylphenyl)propanoic acid

3-(3,4-difluorophenyl)sulfonyl-2-methyl-2-(4-methylphenyl)propanoic acid (PubChem CID 155510323) has the molecular formula C17H16F2O4S and a molecular weight of 354.37 g/mol. Its IUPAC name is 3-(3,4-difluorophenyl)sulfonyl-2-methyl-2-(4-methylphenyl)propanoic acid.

Molecular Properties

Compound Name3-(3,4-difluorophenyl)sulfonyl-2-methyl-2-(4-methylphenyl)propanoic acid
PubChem CID155510323
Molecular FormulaC17H16F2O4S
Molecular Weight354.37 g/mol
Exact Mass354.07
IUPAC Name3-(3,4-difluorophenyl)sulfonyl-2-methyl-2-(4-methylphenyl)propanoic acid
SMILESCc1ccc(C(C)(CS(=O)(=O)c2ccc(F)c(F)c2)C(=O)O)cc1
InChIInChI=1S/C17H16F2O4S/c1-11-3-5-12(6-4-11)17(2,16(20)21)10-24(22,23)13-7-8-14(18)15(19)9-13/h3-9H,10H2,1-2H3,(H,20,21)
InChIKeyRBOSJICEGWCQBT-UHFFFAOYSA-N
XLogP3.09
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.37
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-(3,4-difluorophenyl)sulfonyl-2-methyl-2-(4-methylphenyl)propanoic 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 Sulfone
CID 5472495
2-(3''-Ethylsulfanyl-biphenyl-4-yl)-propionic acid
CID 9817355
(Z)-5-Fluoro-2-methyl-1-[p-(methylsulfonyl)benzylidene]indene-3-acetic acid
CID 6158261
3-(4''-(Ethylsulfonyl)-2''-methyl-5-(trifluoromethyl)biphenyl-2-yl)propanoic acid
CID 11574877
(E)-2-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)prop-2-enoic acid
CID 44451433
2-[4-(Propane-2-sulfonyl)phenyl]acetic acid
CID 30545073
2-[6-Fluoro-2-methyl-3-[(4-methylsulfonylphenyl)methylidene]inden-1-yl]acetic acid
CID 114866
2-[2-[4-(4-Fluorophenyl)phenyl]sulfonylphenyl]acetic acid
CID 71602248
3-[2-Fluoro-4-[2-[2-(methylsulfonylmethyl)phenyl]ethynyl]phenyl]propanoic acid
CID 66562387
3-[2-Fluoro-4-[2-[3-(methylsulfonylmethyl)phenyl]ethynyl]phenyl]propanoic acid
CID 66562388
2-(4-(Ethanesulfonyl)phenyl)acetic acid
CID 4329829
2-Phenyl-2-{[4-(propan-2-yl)phenyl]sulfanyl}acetic acid
CID 22681959

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-difluorophenyl)sulfonyl-2-methyl-2-(4-methylphenyl)propanoic acid?
The IUPAC name of 3-(3,4-difluorophenyl)sulfonyl-2-methyl-2-(4-methylphenyl)propanoic acid (CID 155510323) is 3-(3,4-difluorophenyl)sulfonyl-2-methyl-2-(4-methylphenyl)propanoic acid.
What is the SMILES notation for 3-(3,4-difluorophenyl)sulfonyl-2-methyl-2-(4-methylphenyl)propanoic acid?
The canonical SMILES for 3-(3,4-difluorophenyl)sulfonyl-2-methyl-2-(4-methylphenyl)propanoic acid is Cc1ccc(C(C)(CS(=O)(=O)c2ccc(F)c(F)c2)C(=O)O)cc1.
What is the InChIKey of 3-(3,4-difluorophenyl)sulfonyl-2-methyl-2-(4-methylphenyl)propanoic acid?
The InChIKey is RBOSJICEGWCQBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F2O4S/c1-11-3-5-12(6-4-11)17(2,16(20)21)10-24(22,23)13-7-8-14(18)15(19)9-13/h3-9H,10H2,1-2H3,(H,20,21).
What are the key properties of 3-(3,4-difluorophenyl)sulfonyl-2-methyl-2-(4-methylphenyl)propanoic acid?
3-(3,4-difluorophenyl)sulfonyl-2-methyl-2-(4-methylphenyl)propanoic acid has a molecular weight of 354.37 g/mol, XLogP of 3.09, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-difluorophenyl)sulfonyl-2-methyl-2-(4-methylphenyl)propanoic acid is sourced from PubChem (CID 155510323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).