4-pent-4-enylsulfonylbutanoic acid

C9H16O4S — CID 86052093

IUPAC4-pent-4-enylsulfonylbutanoic acid
SMILESC=CCCCS(=O)(=O)CCCC(=O)O
InChIInChI=1S/C9H16O4S/c1-2-3-4-7-14(12,13)8-5-6-9(10)11/h2H,1,3-8H2,(H,10,11)
InChIKeyORJSZZQONOXBPP-UHFFFAOYSA-N
MW220.29 g/mol
LogP1.23
Rot. Bonds8

About 4-pent-4-enylsulfonylbutanoic acid

4-pent-4-enylsulfonylbutanoic acid (PubChem CID 86052093) has the molecular formula C9H16O4S and a molecular weight of 220.29 g/mol. Its IUPAC name is 4-pent-4-enylsulfonylbutanoic acid.

Molecular Properties

Compound Name4-pent-4-enylsulfonylbutanoic acid
PubChem CID86052093
Molecular FormulaC9H16O4S
Molecular Weight220.29 g/mol
Exact Mass220.08
IUPAC Name4-pent-4-enylsulfonylbutanoic acid
SMILESC=CCCCS(=O)(=O)CCCC(=O)O
InChIInChI=1S/C9H16O4S/c1-2-3-4-7-14(12,13)8-5-6-9(10)11/h2H,1,3-8H2,(H,10,11)
InChIKeyORJSZZQONOXBPP-UHFFFAOYSA-N
XLogP1.23
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
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'}

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Frequently Asked Questions

What is the IUPAC name of 4-pent-4-enylsulfonylbutanoic acid?
The IUPAC name of 4-pent-4-enylsulfonylbutanoic acid (CID 86052093) is 4-pent-4-enylsulfonylbutanoic acid.
What is the SMILES notation for 4-pent-4-enylsulfonylbutanoic acid?
The canonical SMILES for 4-pent-4-enylsulfonylbutanoic acid is C=CCCCS(=O)(=O)CCCC(=O)O.
What is the InChIKey of 4-pent-4-enylsulfonylbutanoic acid?
The InChIKey is ORJSZZQONOXBPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O4S/c1-2-3-4-7-14(12,13)8-5-6-9(10)11/h2H,1,3-8H2,(H,10,11).
What are the key properties of 4-pent-4-enylsulfonylbutanoic acid?
4-pent-4-enylsulfonylbutanoic acid has a molecular weight of 220.29 g/mol, XLogP of 1.23, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-pent-4-enylsulfonylbutanoic acid is sourced from PubChem (CID 86052093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).