4-pentylsulfonylbutanoic acid

C9H18O4S — CID 59066084

IUPAC4-pentylsulfonylbutanoic acid
SMILESCCCCCS(=O)(=O)CCCC(=O)O
InChIInChI=1S/C9H18O4S/c1-2-3-4-7-14(12,13)8-5-6-9(10)11/h2-8H2,1H3,(H,10,11)
InChIKeyCJGVXDNGSMWTQX-UHFFFAOYSA-N
MW222.31 g/mol
LogP1.46
Rot. Bonds8

About 4-pentylsulfonylbutanoic acid

4-pentylsulfonylbutanoic acid (PubChem CID 59066084) has the molecular formula C9H18O4S and a molecular weight of 222.31 g/mol. Its IUPAC name is 4-pentylsulfonylbutanoic acid.

Molecular Properties

Compound Name4-pentylsulfonylbutanoic acid
PubChem CID59066084
Molecular FormulaC9H18O4S
Molecular Weight222.31 g/mol
Exact Mass222.09
IUPAC Name4-pentylsulfonylbutanoic acid
SMILESCCCCCS(=O)(=O)CCCC(=O)O
InChIInChI=1S/C9H18O4S/c1-2-3-4-7-14(12,13)8-5-6-9(10)11/h2-8H2,1H3,(H,10,11)
InChIKeyCJGVXDNGSMWTQX-UHFFFAOYSA-N
XLogP1.46
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.31
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-pentylsulfonylbutanoic acid?
The IUPAC name of 4-pentylsulfonylbutanoic acid (CID 59066084) is 4-pentylsulfonylbutanoic acid.
What is the SMILES notation for 4-pentylsulfonylbutanoic acid?
The canonical SMILES for 4-pentylsulfonylbutanoic acid is CCCCCS(=O)(=O)CCCC(=O)O.
What is the InChIKey of 4-pentylsulfonylbutanoic acid?
The InChIKey is CJGVXDNGSMWTQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O4S/c1-2-3-4-7-14(12,13)8-5-6-9(10)11/h2-8H2,1H3,(H,10,11).
What are the key properties of 4-pentylsulfonylbutanoic acid?
4-pentylsulfonylbutanoic acid has a molecular weight of 222.31 g/mol, XLogP of 1.46, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-pentylsulfonylbutanoic acid is sourced from PubChem (CID 59066084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).