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

C10H11FO3S — CID 60981912

IUPAC2-[(3-fluorophenyl)methylsulfinyl]propanoic acid
SMILESCC(C(=O)O)S(=O)Cc1cccc(F)c1
InChIInChI=1S/C10H11FO3S/c1-7(10(12)13)15(14)6-8-3-2-4-9(11)5-8/h2-5,7H,6H2,1H3,(H,12,13)
InChIKeyPALVLNUTAOZKHC-UHFFFAOYSA-N
MW230.26 g/mol
LogP1.55
Rot. Bonds4

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

2-[(3-fluorophenyl)methylsulfinyl]propanoic acid (PubChem CID 60981912) has the molecular formula C10H11FO3S and a molecular weight of 230.26 g/mol. Its IUPAC name is 2-[(3-fluorophenyl)methylsulfinyl]propanoic acid.

Molecular Properties

Compound Name2-[(3-fluorophenyl)methylsulfinyl]propanoic acid
PubChem CID60981912
Molecular FormulaC10H11FO3S
Molecular Weight230.26 g/mol
Exact Mass230.04
IUPAC Name2-[(3-fluorophenyl)methylsulfinyl]propanoic acid
SMILESCC(C(=O)O)S(=O)Cc1cccc(F)c1
InChIInChI=1S/C10H11FO3S/c1-7(10(12)13)15(14)6-8-3-2-4-9(11)5-8/h2-5,7H,6H2,1H3,(H,12,13)
InChIKeyPALVLNUTAOZKHC-UHFFFAOYSA-N
XLogP1.55
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
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-[(3-fluorophenyl)methylsulfinyl]butanoic acid
CID 66114827
(2R)-2-[(S)-(3-fluorophenyl)methylsulfinyl]-N-phenylpropanamide
CID 95332151
2-[(3-fluorophenyl)methylsulfinyl]-2-phenylacetic acid
CID 123122505
(2S)-2-[(S)-(3-fluorophenyl)methylsulfinyl]-N-methyl-N-phenylpropanamide
CID 95599553
(2R)-N-benzyl-2-[(S)-(3-fluorophenyl)methylsulfinyl]-N-methylpropanamide
CID 95599542
3-[(3-fluorophenyl)methylsulfinyl]-2-methylpropanoic acid
CID 64916747
(2S)-2-[(S)-(3-fluorophenyl)methylsulfinyl]-N-propylpropanamide
CID 95332184
(2S)-2-[(R)-(3-fluorophenyl)methylsulfinyl]-N-(2-methoxyphenyl)propanamide
CID 95599547
4-(3-fluorophenyl)-2,3-dimethylbutanoic acid
CID 81008506
2-[(3-fluorophenyl)methylamino]propanoic acid
CID 16768986
1-[(3-fluorophenyl)methylsulfinyl]propan-2-amine
CID 81189316
disodium;2-[(3-fluorophenyl)methyl]propanedioic acid;hydride
CID 174597525

Frequently Asked Questions

What is the IUPAC name of 2-[(3-fluorophenyl)methylsulfinyl]propanoic acid?
The IUPAC name of 2-[(3-fluorophenyl)methylsulfinyl]propanoic acid (CID 60981912) is 2-[(3-fluorophenyl)methylsulfinyl]propanoic acid.
What is the SMILES notation for 2-[(3-fluorophenyl)methylsulfinyl]propanoic acid?
The canonical SMILES for 2-[(3-fluorophenyl)methylsulfinyl]propanoic acid is CC(C(=O)O)S(=O)Cc1cccc(F)c1.
What is the InChIKey of 2-[(3-fluorophenyl)methylsulfinyl]propanoic acid?
The InChIKey is PALVLNUTAOZKHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11FO3S/c1-7(10(12)13)15(14)6-8-3-2-4-9(11)5-8/h2-5,7H,6H2,1H3,(H,12,13).
What are the key properties of 2-[(3-fluorophenyl)methylsulfinyl]propanoic acid?
2-[(3-fluorophenyl)methylsulfinyl]propanoic acid has a molecular weight of 230.26 g/mol, XLogP of 1.55, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-fluorophenyl)methylsulfinyl]propanoic acid is sourced from PubChem (CID 60981912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).