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

C10H11FO4S — CID 3236323

IUPAC3-[(2-fluorophenyl)methylsulfonyl]propanoic acid
SMILESO=C(O)CCS(=O)(=O)Cc1ccccc1F
InChIInChI=1S/C10H11FO4S/c11-9-4-2-1-3-8(9)7-16(14,15)6-5-10(12)13/h1-4H,5-7H2,(H,12,13)
InChIKeyBDAQTOXUJYSRFY-UHFFFAOYSA-N
MW246.26 g/mol
LogP1.22
Rot. Bonds5

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

3-[(2-fluorophenyl)methylsulfonyl]propanoic acid (PubChem CID 3236323) has the molecular formula C10H11FO4S and a molecular weight of 246.26 g/mol. Its IUPAC name is 3-[(2-fluorophenyl)methylsulfonyl]propanoic acid.

Molecular Properties

Compound Name3-[(2-fluorophenyl)methylsulfonyl]propanoic acid
PubChem CID3236323
Molecular FormulaC10H11FO4S
Molecular Weight246.26 g/mol
Exact Mass246.04
IUPAC Name3-[(2-fluorophenyl)methylsulfonyl]propanoic acid
SMILESO=C(O)CCS(=O)(=O)Cc1ccccc1F
InChIInChI=1S/C10H11FO4S/c11-9-4-2-1-3-8(9)7-16(14,15)6-5-10(12)13/h1-4H,5-7H2,(H,12,13)
InChIKeyBDAQTOXUJYSRFY-UHFFFAOYSA-N
XLogP1.22
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.26
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-fluorophenyl)methylsulfonyl]propanoic acid?
The IUPAC name of 3-[(2-fluorophenyl)methylsulfonyl]propanoic acid (CID 3236323) is 3-[(2-fluorophenyl)methylsulfonyl]propanoic acid.
What is the SMILES notation for 3-[(2-fluorophenyl)methylsulfonyl]propanoic acid?
The canonical SMILES for 3-[(2-fluorophenyl)methylsulfonyl]propanoic acid is O=C(O)CCS(=O)(=O)Cc1ccccc1F.
What is the InChIKey of 3-[(2-fluorophenyl)methylsulfonyl]propanoic acid?
The InChIKey is BDAQTOXUJYSRFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11FO4S/c11-9-4-2-1-3-8(9)7-16(14,15)6-5-10(12)13/h1-4H,5-7H2,(H,12,13).
What are the key properties of 3-[(2-fluorophenyl)methylsulfonyl]propanoic acid?
3-[(2-fluorophenyl)methylsulfonyl]propanoic acid has a molecular weight of 246.26 g/mol, XLogP of 1.22, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-fluorophenyl)methylsulfonyl]propanoic acid is sourced from PubChem (CID 3236323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).