2-[(4-fluoro-2-methylphenyl)methylsulfinyl]butanoic acid

C12H15FO3S — CID 105355650

IUPAC2-[(4-fluoro-2-methylphenyl)methylsulfinyl]butanoic acid
SMILESCCC(C(=O)O)S(=O)Cc1ccc(F)cc1C
InChIInChI=1S/C12H15FO3S/c1-3-11(12(14)15)17(16)7-9-4-5-10(13)6-8(9)2/h4-6,11H,3,7H2,1-2H3,(H,14,15)
InChIKeyZGSGKIHPWMKWAK-UHFFFAOYSA-N
MW258.31 g/mol
LogP2.25
Rot. Bonds5

About 2-[(4-fluoro-2-methylphenyl)methylsulfinyl]butanoic acid

2-[(4-fluoro-2-methylphenyl)methylsulfinyl]butanoic acid (PubChem CID 105355650) has the molecular formula C12H15FO3S and a molecular weight of 258.31 g/mol. Its IUPAC name is 2-[(4-fluoro-2-methylphenyl)methylsulfinyl]butanoic acid.

Molecular Properties

Compound Name2-[(4-fluoro-2-methylphenyl)methylsulfinyl]butanoic acid
PubChem CID105355650
Molecular FormulaC12H15FO3S
Molecular Weight258.31 g/mol
Exact Mass258.07
IUPAC Name2-[(4-fluoro-2-methylphenyl)methylsulfinyl]butanoic acid
SMILESCCC(C(=O)O)S(=O)Cc1ccc(F)cc1C
InChIInChI=1S/C12H15FO3S/c1-3-11(12(14)15)17(16)7-9-4-5-10(13)6-8(9)2/h4-6,11H,3,7H2,1-2H3,(H,14,15)
InChIKeyZGSGKIHPWMKWAK-UHFFFAOYSA-N
XLogP2.25
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.31
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(2,5-dimethylphenyl)methylsulfinyl]butanoic acid
CID 105355615
methyl 3-[(4-fluoro-2-methylphenyl)methylsulfinyl]butanoate
CID 114348526
2-(4-fluoro-2-methylphenyl)acetic acid
CID 5016950
2-[(3-methylphenyl)methylsulfinyl]butanoic acid
CID 62766231
ethane;1-ethyl-4-fluoro-2-methylbenzene
CID 143471886
2-(4-fluoro-2-methylphenyl)-1-phenylethanone
CID 114347156
2-[(4-fluoro-2-methylphenyl)-hydroxymethyl]butanoic acid
CID 62398019
1,1-difluoro-3-(4-fluoro-2-methylphenyl)propan-2-one
CID 114347353
1-(4-fluoro-2-methylphenyl)-3-methoxypentan-2-one
CID 114347367
2-(thiophen-2-ylmethylsulfinyl)butanoic acid
CID 105355661
2-[(5-fluoro-2-methylphenyl)methyl]butanoic acid
CID 105372500
ethyl 3-(4-fluoro-2-methylphenyl)-2-hydroxypropanoate
CID 114346916

Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluoro-2-methylphenyl)methylsulfinyl]butanoic acid?
The IUPAC name of 2-[(4-fluoro-2-methylphenyl)methylsulfinyl]butanoic acid (CID 105355650) is 2-[(4-fluoro-2-methylphenyl)methylsulfinyl]butanoic acid.
What is the SMILES notation for 2-[(4-fluoro-2-methylphenyl)methylsulfinyl]butanoic acid?
The canonical SMILES for 2-[(4-fluoro-2-methylphenyl)methylsulfinyl]butanoic acid is CCC(C(=O)O)S(=O)Cc1ccc(F)cc1C.
What is the InChIKey of 2-[(4-fluoro-2-methylphenyl)methylsulfinyl]butanoic acid?
The InChIKey is ZGSGKIHPWMKWAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FO3S/c1-3-11(12(14)15)17(16)7-9-4-5-10(13)6-8(9)2/h4-6,11H,3,7H2,1-2H3,(H,14,15).
What are the key properties of 2-[(4-fluoro-2-methylphenyl)methylsulfinyl]butanoic acid?
2-[(4-fluoro-2-methylphenyl)methylsulfinyl]butanoic acid has a molecular weight of 258.31 g/mol, XLogP of 2.25, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluoro-2-methylphenyl)methylsulfinyl]butanoic acid is sourced from PubChem (CID 105355650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).