3-[(3-fluorophenyl)methylsulfinyl]butanoic acid

C11H13FO3S — CID 66114827

IUPAC3-[(3-fluorophenyl)methylsulfinyl]butanoic acid
SMILESCC(CC(=O)O)S(=O)Cc1cccc(F)c1
InChIInChI=1S/C11H13FO3S/c1-8(5-11(13)14)16(15)7-9-3-2-4-10(12)6-9/h2-4,6,8H,5,7H2,1H3,(H,13,14)
InChIKeySAUKBSWGKKQAPI-UHFFFAOYSA-N
MW244.29 g/mol
LogP1.94
Rot. Bonds5

About 3-[(3-fluorophenyl)methylsulfinyl]butanoic acid

3-[(3-fluorophenyl)methylsulfinyl]butanoic acid (PubChem CID 66114827) has the molecular formula C11H13FO3S and a molecular weight of 244.29 g/mol. Its IUPAC name is 3-[(3-fluorophenyl)methylsulfinyl]butanoic acid.

Molecular Properties

Compound Name3-[(3-fluorophenyl)methylsulfinyl]butanoic acid
PubChem CID66114827
Molecular FormulaC11H13FO3S
Molecular Weight244.29 g/mol
Exact Mass244.06
IUPAC Name3-[(3-fluorophenyl)methylsulfinyl]butanoic acid
SMILESCC(CC(=O)O)S(=O)Cc1cccc(F)c1
InChIInChI=1S/C11H13FO3S/c1-8(5-11(13)14)16(15)7-9-3-2-4-10(12)6-9/h2-4,6,8H,5,7H2,1H3,(H,13,14)
InChIKeySAUKBSWGKKQAPI-UHFFFAOYSA-N
XLogP1.94
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(3-fluorophenyl)methylsulfinyl]propanoic acid
CID 60981912
(2R)-2-[(S)-(3-fluorophenyl)methylsulfinyl]-N-phenylpropanamide
CID 95332151
2-[(3-fluorophenyl)methylsulfinyl]-2-phenylacetic acid
CID 123122505
3-[(3-fluoro-5-nitrophenyl)methylsulfinyl]butanoic acid
CID 112648773
(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
(2R)-2-[(3-fluorophenyl)methyl]butanedioic acid
CID 96723137
(3S,5R)-3-(aminomethyl)-7-(3-fluorophenyl)-5-methylheptanoic acid
CID 53241288
ethyl 3-[(3-methylphenyl)methylsulfinyl]butanoate
CID 62766410
(3R)-3-(3-fluorophenyl)butanoic acid
CID 28791547

Frequently Asked Questions

What is the IUPAC name of 3-[(3-fluorophenyl)methylsulfinyl]butanoic acid?
The IUPAC name of 3-[(3-fluorophenyl)methylsulfinyl]butanoic acid (CID 66114827) is 3-[(3-fluorophenyl)methylsulfinyl]butanoic acid.
What is the SMILES notation for 3-[(3-fluorophenyl)methylsulfinyl]butanoic acid?
The canonical SMILES for 3-[(3-fluorophenyl)methylsulfinyl]butanoic acid is CC(CC(=O)O)S(=O)Cc1cccc(F)c1.
What is the InChIKey of 3-[(3-fluorophenyl)methylsulfinyl]butanoic acid?
The InChIKey is SAUKBSWGKKQAPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13FO3S/c1-8(5-11(13)14)16(15)7-9-3-2-4-10(12)6-9/h2-4,6,8H,5,7H2,1H3,(H,13,14).
What are the key properties of 3-[(3-fluorophenyl)methylsulfinyl]butanoic acid?
3-[(3-fluorophenyl)methylsulfinyl]butanoic acid has a molecular weight of 244.29 g/mol, XLogP of 1.94, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-fluorophenyl)methylsulfinyl]butanoic acid is sourced from PubChem (CID 66114827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).