2-(3-fluoropropylsulfonyl)-4-methylpentanoic acid

C9H17FO4S — CID 87341664

IUPAC2-(3-fluoropropylsulfonyl)-4-methylpentanoic acid
SMILESCC(C)CC(C(=O)O)S(=O)(=O)CCCF
InChIInChI=1S/C9H17FO4S/c1-7(2)6-8(9(11)12)15(13,14)5-3-4-10/h7-8H,3-6H2,1-2H3,(H,11,12)
InChIKeyXAAUWUGGHFZWML-UHFFFAOYSA-N
MW240.30 g/mol
LogP1.26
Rot. Bonds7

About 2-(3-fluoropropylsulfonyl)-4-methylpentanoic acid

2-(3-fluoropropylsulfonyl)-4-methylpentanoic acid (PubChem CID 87341664) has the molecular formula C9H17FO4S and a molecular weight of 240.30 g/mol. Its IUPAC name is 2-(3-fluoropropylsulfonyl)-4-methylpentanoic acid.

Molecular Properties

Compound Name2-(3-fluoropropylsulfonyl)-4-methylpentanoic acid
PubChem CID87341664
Molecular FormulaC9H17FO4S
Molecular Weight240.30 g/mol
Exact Mass240.08
IUPAC Name2-(3-fluoropropylsulfonyl)-4-methylpentanoic acid
SMILESCC(C)CC(C(=O)O)S(=O)(=O)CCCF
InChIInChI=1S/C9H17FO4S/c1-7(2)6-8(9(11)12)15(13,14)5-3-4-10/h7-8H,3-6H2,1-2H3,(H,11,12)
InChIKeyXAAUWUGGHFZWML-UHFFFAOYSA-N
XLogP1.26
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-(3-fluoropropylsulfonyl)-4-methylpentanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(3-fluoropropylsulfonyl)-4-methylpentanoic acid?
The IUPAC name of 2-(3-fluoropropylsulfonyl)-4-methylpentanoic acid (CID 87341664) is 2-(3-fluoropropylsulfonyl)-4-methylpentanoic acid.
What is the SMILES notation for 2-(3-fluoropropylsulfonyl)-4-methylpentanoic acid?
The canonical SMILES for 2-(3-fluoropropylsulfonyl)-4-methylpentanoic acid is CC(C)CC(C(=O)O)S(=O)(=O)CCCF.
What is the InChIKey of 2-(3-fluoropropylsulfonyl)-4-methylpentanoic acid?
The InChIKey is XAAUWUGGHFZWML-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17FO4S/c1-7(2)6-8(9(11)12)15(13,14)5-3-4-10/h7-8H,3-6H2,1-2H3,(H,11,12).
What are the key properties of 2-(3-fluoropropylsulfonyl)-4-methylpentanoic acid?
2-(3-fluoropropylsulfonyl)-4-methylpentanoic acid has a molecular weight of 240.30 g/mol, XLogP of 1.26, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluoropropylsulfonyl)-4-methylpentanoic acid is sourced from PubChem (CID 87341664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).