2-(3-fluoropropylsulfonyl)-3-methylbutanoic acid

C8H15FO4S — CID 87340278

IUPAC2-(3-fluoropropylsulfonyl)-3-methylbutanoic acid
SMILESCC(C)C(C(=O)O)S(=O)(=O)CCCF
InChIInChI=1S/C8H15FO4S/c1-6(2)7(8(10)11)14(12,13)5-3-4-9/h6-7H,3-5H2,1-2H3,(H,10,11)
InChIKeyKFLOTWTUVXORLO-UHFFFAOYSA-N
MW226.27 g/mol
LogP0.87
Rot. Bonds6

About 2-(3-fluoropropylsulfonyl)-3-methylbutanoic acid

2-(3-fluoropropylsulfonyl)-3-methylbutanoic acid (PubChem CID 87340278) has the molecular formula C8H15FO4S and a molecular weight of 226.27 g/mol. Its IUPAC name is 2-(3-fluoropropylsulfonyl)-3-methylbutanoic acid.

Molecular Properties

Compound Name2-(3-fluoropropylsulfonyl)-3-methylbutanoic acid
PubChem CID87340278
Molecular FormulaC8H15FO4S
Molecular Weight226.27 g/mol
Exact Mass226.07
IUPAC Name2-(3-fluoropropylsulfonyl)-3-methylbutanoic acid
SMILESCC(C)C(C(=O)O)S(=O)(=O)CCCF
InChIInChI=1S/C8H15FO4S/c1-6(2)7(8(10)11)14(12,13)5-3-4-9/h6-7H,3-5H2,1-2H3,(H,10,11)
InChIKeyKFLOTWTUVXORLO-UHFFFAOYSA-N
XLogP0.87
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.27
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(3-fluoropropylsulfonyl)-3-methylbutanoic acid?
The IUPAC name of 2-(3-fluoropropylsulfonyl)-3-methylbutanoic acid (CID 87340278) is 2-(3-fluoropropylsulfonyl)-3-methylbutanoic acid.
What is the SMILES notation for 2-(3-fluoropropylsulfonyl)-3-methylbutanoic acid?
The canonical SMILES for 2-(3-fluoropropylsulfonyl)-3-methylbutanoic acid is CC(C)C(C(=O)O)S(=O)(=O)CCCF.
What is the InChIKey of 2-(3-fluoropropylsulfonyl)-3-methylbutanoic acid?
The InChIKey is KFLOTWTUVXORLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15FO4S/c1-6(2)7(8(10)11)14(12,13)5-3-4-9/h6-7H,3-5H2,1-2H3,(H,10,11).
What are the key properties of 2-(3-fluoropropylsulfonyl)-3-methylbutanoic acid?
2-(3-fluoropropylsulfonyl)-3-methylbutanoic acid has a molecular weight of 226.27 g/mol, XLogP of 0.87, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluoropropylsulfonyl)-3-methylbutanoic acid is sourced from PubChem (CID 87340278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).