2-sulfonylpentanoic acid

C5H8O4S — CID 22466834

IUPAC2-sulfonylpentanoic acid
SMILESCCCC(C(=O)O)=S(=O)=O
InChIInChI=1S/C5H8O4S/c1-2-3-4(5(6)7)10(8)9/h2-3H2,1H3,(H,6,7)
InChIKeyMPEVJEOHKNGPCN-UHFFFAOYSA-N
MW164.18 g/mol
LogP-0.08
Rot. Bonds3

About 2-sulfonylpentanoic acid

2-sulfonylpentanoic acid (PubChem CID 22466834) has the molecular formula C5H8O4S and a molecular weight of 164.18 g/mol. Its IUPAC name is 2-sulfonylpentanoic acid.

Molecular Properties

Compound Name2-sulfonylpentanoic acid
PubChem CID22466834
Molecular FormulaC5H8O4S
Molecular Weight164.18 g/mol
Exact Mass164.01
IUPAC Name2-sulfonylpentanoic acid
SMILESCCCC(C(=O)O)=S(=O)=O
InChIInChI=1S/C5H8O4S/c1-2-3-4(5(6)7)10(8)9/h2-3H2,1H3,(H,6,7)
InChIKeyMPEVJEOHKNGPCN-UHFFFAOYSA-N
XLogP-0.08
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.18
LogP ≤ 5-0.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-sulfonylpentanoic acid?
The IUPAC name of 2-sulfonylpentanoic acid (CID 22466834) is 2-sulfonylpentanoic acid.
What is the SMILES notation for 2-sulfonylpentanoic acid?
The canonical SMILES for 2-sulfonylpentanoic acid is CCCC(C(=O)O)=S(=O)=O.
What is the InChIKey of 2-sulfonylpentanoic acid?
The InChIKey is MPEVJEOHKNGPCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8O4S/c1-2-3-4(5(6)7)10(8)9/h2-3H2,1H3,(H,6,7).
What are the key properties of 2-sulfonylpentanoic acid?
2-sulfonylpentanoic acid has a molecular weight of 164.18 g/mol, XLogP of -0.08, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-sulfonylpentanoic acid is sourced from PubChem (CID 22466834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).