2-(3,3,3-trifluoropropylsulfonyl)propanoic acid

C6H9F3O4S — CID 64555243

IUPAC2-(3,3,3-trifluoropropylsulfonyl)propanoic acid
SMILESCC(C(=O)O)S(=O)(=O)CCC(F)(F)F
InChIInChI=1S/C6H9F3O4S/c1-4(5(10)11)14(12,13)3-2-6(7,8)9/h4H,2-3H2,1H3,(H,10,11)
InChIKeyCGKPFNDXNTYSDS-UHFFFAOYSA-N
MW234.19 g/mol
LogP0.83
Rot. Bonds4

About 2-(3,3,3-trifluoropropylsulfonyl)propanoic acid

2-(3,3,3-trifluoropropylsulfonyl)propanoic acid (PubChem CID 64555243) has the molecular formula C6H9F3O4S and a molecular weight of 234.19 g/mol. Its IUPAC name is 2-(3,3,3-trifluoropropylsulfonyl)propanoic acid.

Molecular Properties

Compound Name2-(3,3,3-trifluoropropylsulfonyl)propanoic acid
PubChem CID64555243
Molecular FormulaC6H9F3O4S
Molecular Weight234.19 g/mol
Exact Mass234.02
IUPAC Name2-(3,3,3-trifluoropropylsulfonyl)propanoic acid
SMILESCC(C(=O)O)S(=O)(=O)CCC(F)(F)F
InChIInChI=1S/C6H9F3O4S/c1-4(5(10)11)14(12,13)3-2-6(7,8)9/h4H,2-3H2,1H3,(H,10,11)
InChIKeyCGKPFNDXNTYSDS-UHFFFAOYSA-N
XLogP0.83
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.19
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(3,3,3-trifluoropropylsulfonyl)propanoic acid?
The IUPAC name of 2-(3,3,3-trifluoropropylsulfonyl)propanoic acid (CID 64555243) is 2-(3,3,3-trifluoropropylsulfonyl)propanoic acid.
What is the SMILES notation for 2-(3,3,3-trifluoropropylsulfonyl)propanoic acid?
The canonical SMILES for 2-(3,3,3-trifluoropropylsulfonyl)propanoic acid is CC(C(=O)O)S(=O)(=O)CCC(F)(F)F.
What is the InChIKey of 2-(3,3,3-trifluoropropylsulfonyl)propanoic acid?
The InChIKey is CGKPFNDXNTYSDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9F3O4S/c1-4(5(10)11)14(12,13)3-2-6(7,8)9/h4H,2-3H2,1H3,(H,10,11).
What are the key properties of 2-(3,3,3-trifluoropropylsulfonyl)propanoic acid?
2-(3,3,3-trifluoropropylsulfonyl)propanoic acid has a molecular weight of 234.19 g/mol, XLogP of 0.83, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3,3-trifluoropropylsulfonyl)propanoic acid is sourced from PubChem (CID 64555243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).