5-(2-methylprop-2-enylsulfonyl)pentanoic acid

C9H16O4S — CID 82182707

IUPAC5-(2-methylprop-2-enylsulfonyl)pentanoic acid
SMILESC=C(C)CS(=O)(=O)CCCCC(=O)O
InChIInChI=1S/C9H16O4S/c1-8(2)7-14(12,13)6-4-3-5-9(10)11/h1,3-7H2,2H3,(H,10,11)
InChIKeyFLEBHYILRBMGGM-UHFFFAOYSA-N
MW220.29 g/mol
LogP1.23
Rot. Bonds7

About 5-(2-methylprop-2-enylsulfonyl)pentanoic acid

5-(2-methylprop-2-enylsulfonyl)pentanoic acid (PubChem CID 82182707) has the molecular formula C9H16O4S and a molecular weight of 220.29 g/mol. Its IUPAC name is 5-(2-methylprop-2-enylsulfonyl)pentanoic acid.

Molecular Properties

Compound Name5-(2-methylprop-2-enylsulfonyl)pentanoic acid
PubChem CID82182707
Molecular FormulaC9H16O4S
Molecular Weight220.29 g/mol
Exact Mass220.08
IUPAC Name5-(2-methylprop-2-enylsulfonyl)pentanoic acid
SMILESC=C(C)CS(=O)(=O)CCCCC(=O)O
InChIInChI=1S/C9H16O4S/c1-8(2)7-14(12,13)6-4-3-5-9(10)11/h1,3-7H2,2H3,(H,10,11)
InChIKeyFLEBHYILRBMGGM-UHFFFAOYSA-N
XLogP1.23
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.29
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 5-(2-methylprop-2-enylsulfonyl)pentanoic acid with MolForge

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

Launch Full Analysis

Related Compounds

5-(2-carboxyethylsulfonyl)pentanoic acid
CID 117098076
5-nonylsulfonylpentanoic acid
CID 82182716
6-octylsulfonylhexanoic acid
CID 101384245
18-methylnonadec-18-enoic acid
CID 123841309
5-(2-oxo-2-propan-2-yloxyethyl)sulfonylpentanoic acid
CID 117098069
5-(fluoromethylsulfonyl)pentanoic acid
CID 84720987
5-(2-fluoroethylsulfonyl)pentanoic acid
CID 117098088
hexanedioic acid;propan-2-one
CID 158520683
5-(methylsulfonimidoyl)pentanoic acid
CID 175002689
5-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfonylpentanoic acid
CID 117098067
ethene;hexanedioic acid
CID 173462672
19-[17-(methylamino)-4,17-dioxoheptadecyl]sulfonyl-18-oxononadecanoic acid
CID 157112941

Frequently Asked Questions

What is the IUPAC name of 5-(2-methylprop-2-enylsulfonyl)pentanoic acid?
The IUPAC name of 5-(2-methylprop-2-enylsulfonyl)pentanoic acid (CID 82182707) is 5-(2-methylprop-2-enylsulfonyl)pentanoic acid.
What is the SMILES notation for 5-(2-methylprop-2-enylsulfonyl)pentanoic acid?
The canonical SMILES for 5-(2-methylprop-2-enylsulfonyl)pentanoic acid is C=C(C)CS(=O)(=O)CCCCC(=O)O.
What is the InChIKey of 5-(2-methylprop-2-enylsulfonyl)pentanoic acid?
The InChIKey is FLEBHYILRBMGGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O4S/c1-8(2)7-14(12,13)6-4-3-5-9(10)11/h1,3-7H2,2H3,(H,10,11).
What are the key properties of 5-(2-methylprop-2-enylsulfonyl)pentanoic acid?
5-(2-methylprop-2-enylsulfonyl)pentanoic acid has a molecular weight of 220.29 g/mol, XLogP of 1.23, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-methylprop-2-enylsulfonyl)pentanoic acid is sourced from PubChem (CID 82182707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).