2-[(2-fluoro-3-methoxyphenyl)methylsulfinyl]propanoic acid

C11H13FO4S — CID 104794331

IUPAC2-[(2-fluoro-3-methoxyphenyl)methylsulfinyl]propanoic acid
SMILESCOc1cccc(CS(=O)C(C)C(=O)O)c1F
InChIInChI=1S/C11H13FO4S/c1-7(11(13)14)17(15)6-8-4-3-5-9(16-2)10(8)12/h3-5,7H,6H2,1-2H3,(H,13,14)
InChIKeyGBTICEINOPCDSO-UHFFFAOYSA-N
MW260.29 g/mol
LogP1.56
Rot. Bonds5

About 2-[(2-fluoro-3-methoxyphenyl)methylsulfinyl]propanoic acid

2-[(2-fluoro-3-methoxyphenyl)methylsulfinyl]propanoic acid (PubChem CID 104794331) has the molecular formula C11H13FO4S and a molecular weight of 260.29 g/mol. Its IUPAC name is 2-[(2-fluoro-3-methoxyphenyl)methylsulfinyl]propanoic acid.

Molecular Properties

Compound Name2-[(2-fluoro-3-methoxyphenyl)methylsulfinyl]propanoic acid
PubChem CID104794331
Molecular FormulaC11H13FO4S
Molecular Weight260.29 g/mol
Exact Mass260.05
IUPAC Name2-[(2-fluoro-3-methoxyphenyl)methylsulfinyl]propanoic acid
SMILESCOc1cccc(CS(=O)C(C)C(=O)O)c1F
InChIInChI=1S/C11H13FO4S/c1-7(11(13)14)17(15)6-8-4-3-5-9(16-2)10(8)12/h3-5,7H,6H2,1-2H3,(H,13,14)
InChIKeyGBTICEINOPCDSO-UHFFFAOYSA-N
XLogP1.56
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(2-fluoro-3-methoxyphenyl)methyl]butanoic acid
CID 104792787
4-(2-fluoro-3-methoxyphenyl)-3-methylbutanoic acid
CID 104795667
4-amino-2-[(2-fluoro-3-methoxyphenyl)methyl]butanoic acid
CID 104795873
3-[(2-fluoro-3-methoxyphenyl)methylsulfinyl]benzoic acid
CID 104794335
4-amino-1-(2-fluoro-3-methoxyphenyl)-3-methylpentan-2-one
CID 116612356
3-[(2-methoxyphenyl)methylsulfinyl]butanoic acid
CID 66114815
4-amino-1-(2-fluoro-3-methoxyphenyl)pentan-2-one
CID 116555997
2-[1-[(2-fluoro-3-methoxyphenyl)methyl]azetidin-3-yl]propanoic acid
CID 116684119
1-(2-fluoro-3-methoxyphenyl)-3-methoxypropan-2-one
CID 104793398
3-cyclopropyl-1-(2-fluoro-3-methoxyphenyl)butan-2-one
CID 115800224
4-(2-fluoro-3-methoxyphenyl)pentan-2-one
CID 82810773
2-[(4-methoxyphenyl)methylsulfinyl]propanoic acid
CID 60982599

Frequently Asked Questions

What is the IUPAC name of 2-[(2-fluoro-3-methoxyphenyl)methylsulfinyl]propanoic acid?
The IUPAC name of 2-[(2-fluoro-3-methoxyphenyl)methylsulfinyl]propanoic acid (CID 104794331) is 2-[(2-fluoro-3-methoxyphenyl)methylsulfinyl]propanoic acid.
What is the SMILES notation for 2-[(2-fluoro-3-methoxyphenyl)methylsulfinyl]propanoic acid?
The canonical SMILES for 2-[(2-fluoro-3-methoxyphenyl)methylsulfinyl]propanoic acid is COc1cccc(CS(=O)C(C)C(=O)O)c1F.
What is the InChIKey of 2-[(2-fluoro-3-methoxyphenyl)methylsulfinyl]propanoic acid?
The InChIKey is GBTICEINOPCDSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13FO4S/c1-7(11(13)14)17(15)6-8-4-3-5-9(16-2)10(8)12/h3-5,7H,6H2,1-2H3,(H,13,14).
What are the key properties of 2-[(2-fluoro-3-methoxyphenyl)methylsulfinyl]propanoic acid?
2-[(2-fluoro-3-methoxyphenyl)methylsulfinyl]propanoic acid has a molecular weight of 260.29 g/mol, XLogP of 1.56, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-fluoro-3-methoxyphenyl)methylsulfinyl]propanoic acid is sourced from PubChem (CID 104794331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).