2-[(3,5-dimethylphenyl)methylsulfinyl]-2,2-difluoroacetic acid

C11H12F2O3S — CID 81217159

IUPAC2-[(3,5-dimethylphenyl)methylsulfinyl]-2,2-difluoroacetic acid
SMILESCc1cc(C)cc(CS(=O)C(F)(F)C(=O)O)c1
InChIInChI=1S/C11H12F2O3S/c1-7-3-8(2)5-9(4-7)6-17(16)11(12,13)10(14)15/h3-5H,6H2,1-2H3,(H,14,15)
InChIKeyKGZHYHCQURXMQH-UHFFFAOYSA-N
MW262.28 g/mol
LogP2.23
Rot. Bonds4

About 2-[(3,5-dimethylphenyl)methylsulfinyl]-2,2-difluoroacetic acid

2-[(3,5-dimethylphenyl)methylsulfinyl]-2,2-difluoroacetic acid (PubChem CID 81217159) has the molecular formula C11H12F2O3S and a molecular weight of 262.28 g/mol. Its IUPAC name is 2-[(3,5-dimethylphenyl)methylsulfinyl]-2,2-difluoroacetic acid.

Molecular Properties

Compound Name2-[(3,5-dimethylphenyl)methylsulfinyl]-2,2-difluoroacetic acid
PubChem CID81217159
Molecular FormulaC11H12F2O3S
Molecular Weight262.28 g/mol
Exact Mass262.05
IUPAC Name2-[(3,5-dimethylphenyl)methylsulfinyl]-2,2-difluoroacetic acid
SMILESCc1cc(C)cc(CS(=O)C(F)(F)C(=O)O)c1
InChIInChI=1S/C11H12F2O3S/c1-7-3-8(2)5-9(4-7)6-17(16)11(12,13)10(14)15/h3-5H,6H2,1-2H3,(H,14,15)
InChIKeyKGZHYHCQURXMQH-UHFFFAOYSA-N
XLogP2.23
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.28
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(4-chlorophenyl)methylsulfinyl]-2,2-difluoroacetic acid
CID 114790846
4-bromo-2-[(3,5-dimethylphenyl)methylsulfinyl]benzoic acid
CID 115382442
5-[(3,5-dimethylphenyl)methylsulfinylmethyl]-1-methylpyrazole-4-carboxylic acid
CID 116632556
2-(3,5-dimethylphenyl)acetic acid;ethane
CID 143170600
2-[(3,5-dimethylphenyl)methyl]-2,3-dimethylbutanoic acid
CID 83148791
1,3-dimethyl-5-(trifluoromethylsulfonylmethyl)benzene
CID 125137259
2-(aminomethyl)-2-[(3,5-dimethylphenyl)methyl]-4-methylpentanoic acid
CID 106489052
2-[(3,5-dimethylphenyl)methylamino]-2-ethylbutanoic acid
CID 79804678
2-(3,5-dimethylphenyl)-1-[2-(trifluoromethyl)phenyl]ethanone
CID 63409860
1-(3,5-dimethylphenyl)-3,3-dimethylbutan-2-one
CID 22558548
1-[(2-fluorophenyl)sulfinylmethyl]-3,5-dimethylbenzene
CID 63791578
2-[[(R)-(3,5-dimethylphenyl)methylsulfinyl]methyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one
CID 136886594

Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-dimethylphenyl)methylsulfinyl]-2,2-difluoroacetic acid?
The IUPAC name of 2-[(3,5-dimethylphenyl)methylsulfinyl]-2,2-difluoroacetic acid (CID 81217159) is 2-[(3,5-dimethylphenyl)methylsulfinyl]-2,2-difluoroacetic acid.
What is the SMILES notation for 2-[(3,5-dimethylphenyl)methylsulfinyl]-2,2-difluoroacetic acid?
The canonical SMILES for 2-[(3,5-dimethylphenyl)methylsulfinyl]-2,2-difluoroacetic acid is Cc1cc(C)cc(CS(=O)C(F)(F)C(=O)O)c1.
What is the InChIKey of 2-[(3,5-dimethylphenyl)methylsulfinyl]-2,2-difluoroacetic acid?
The InChIKey is KGZHYHCQURXMQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F2O3S/c1-7-3-8(2)5-9(4-7)6-17(16)11(12,13)10(14)15/h3-5H,6H2,1-2H3,(H,14,15).
What are the key properties of 2-[(3,5-dimethylphenyl)methylsulfinyl]-2,2-difluoroacetic acid?
2-[(3,5-dimethylphenyl)methylsulfinyl]-2,2-difluoroacetic acid has a molecular weight of 262.28 g/mol, XLogP of 2.23, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-dimethylphenyl)methylsulfinyl]-2,2-difluoroacetic acid is sourced from PubChem (CID 81217159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).