3-[(2-fluorophenyl)methylsulfinyl]propanoic acid

C10H11FO3S — CID 60982003

IUPAC3-[(2-fluorophenyl)methylsulfinyl]propanoic acid
SMILESO=C(O)CCS(=O)Cc1ccccc1F
InChIInChI=1S/C10H11FO3S/c11-9-4-2-1-3-8(9)7-15(14)6-5-10(12)13/h1-4H,5-7H2,(H,12,13)
InChIKeyXREYNPYOXVKUKJ-UHFFFAOYSA-N
MW230.26 g/mol
LogP1.55
Rot. Bonds5

About 3-[(2-fluorophenyl)methylsulfinyl]propanoic acid

3-[(2-fluorophenyl)methylsulfinyl]propanoic acid (PubChem CID 60982003) has the molecular formula C10H11FO3S and a molecular weight of 230.26 g/mol. Its IUPAC name is 3-[(2-fluorophenyl)methylsulfinyl]propanoic acid.

Molecular Properties

Compound Name3-[(2-fluorophenyl)methylsulfinyl]propanoic acid
PubChem CID60982003
Molecular FormulaC10H11FO3S
Molecular Weight230.26 g/mol
Exact Mass230.04
IUPAC Name3-[(2-fluorophenyl)methylsulfinyl]propanoic acid
SMILESO=C(O)CCS(=O)Cc1ccccc1F
InChIInChI=1S/C10H11FO3S/c11-9-4-2-1-3-8(9)7-15(14)6-5-10(12)13/h1-4H,5-7H2,(H,12,13)
InChIKeyXREYNPYOXVKUKJ-UHFFFAOYSA-N
XLogP1.55
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.26
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(2-fluorophenyl)propanoic acid
CID 2063866
3-[2-(2-fluoroanilino)-2-oxoethyl]sulfinylpropanoic acid
CID 60982589
3-(quinolin-8-ylmethylsulfinyl)propanoic acid
CID 60983236
3-[2-(2-fluorophenyl)ethyl-methylamino]propanoic acid
CID 94259708
1,5-bis(2-fluorophenyl)pentan-3-one
CID 70057472
1-(2-fluorophenyl)-N-hydroxymethanesulfinamide
CID 138659148
3-[(2-fluorophenyl)methylsulfanyl]propanoic acid
CID 3239663
1-benzylsulfinyl-3-(2-fluorophenyl)propan-2-one
CID 64638454
2-deuterio-2-(2-fluorophenyl)acetic acid
CID 139238506
2-[(2-fluorophenyl)methylsulfinyl]-N-propylacetamide
CID 47022799
3-[(2-chlorophenyl)methylsulfinyl]-1-(4-fluorophenyl)propan-1-one
CID 103291170
1-(2-ethylsulfinylethyl)-2-fluorobenzene
CID 66796569

Frequently Asked Questions

What is the IUPAC name of 3-[(2-fluorophenyl)methylsulfinyl]propanoic acid?
The IUPAC name of 3-[(2-fluorophenyl)methylsulfinyl]propanoic acid (CID 60982003) is 3-[(2-fluorophenyl)methylsulfinyl]propanoic acid.
What is the SMILES notation for 3-[(2-fluorophenyl)methylsulfinyl]propanoic acid?
The canonical SMILES for 3-[(2-fluorophenyl)methylsulfinyl]propanoic acid is O=C(O)CCS(=O)Cc1ccccc1F.
What is the InChIKey of 3-[(2-fluorophenyl)methylsulfinyl]propanoic acid?
The InChIKey is XREYNPYOXVKUKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11FO3S/c11-9-4-2-1-3-8(9)7-15(14)6-5-10(12)13/h1-4H,5-7H2,(H,12,13).
What are the key properties of 3-[(2-fluorophenyl)methylsulfinyl]propanoic acid?
3-[(2-fluorophenyl)methylsulfinyl]propanoic acid has a molecular weight of 230.26 g/mol, XLogP of 1.55, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-fluorophenyl)methylsulfinyl]propanoic acid is sourced from PubChem (CID 60982003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).