3-sulfopentanoic acid

C5H10O5S — CID 20727819

IUPAC3-sulfopentanoic acid
SMILESCCC(CC(=O)O)S(=O)(=O)O
InChIInChI=1S/C5H10O5S/c1-2-4(3-5(6)7)11(8,9)10/h4H,2-3H2,1H3,(H,6,7)(H,8,9,10)
InChIKeyIQZAWEXMIGTFPI-UHFFFAOYSA-N
MW182.20 g/mol
LogP0.13
Rot. Bonds4

About 3-sulfopentanoic acid

3-sulfopentanoic acid (PubChem CID 20727819) has the molecular formula C5H10O5S and a molecular weight of 182.20 g/mol. Its IUPAC name is 3-sulfopentanoic acid.

Molecular Properties

Compound Name3-sulfopentanoic acid
PubChem CID20727819
Molecular FormulaC5H10O5S
Molecular Weight182.20 g/mol
Exact Mass182.02
IUPAC Name3-sulfopentanoic acid
SMILESCCC(CC(=O)O)S(=O)(=O)O
InChIInChI=1S/C5H10O5S/c1-2-4(3-5(6)7)11(8,9)10/h4H,2-3H2,1H3,(H,6,7)(H,8,9,10)
InChIKeyIQZAWEXMIGTFPI-UHFFFAOYSA-N
XLogP0.13
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.20
LogP ≤ 50.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

5-Sulfopentanoic acid
CID 15986686
4-Sulfobutanoic acid
CID 21206169
2-Sulfamoylpentanoic acid
CID 21241989
Butansaure Sulfonsaure
CID 423755
Sulfovaleric acid
CID 21639765
Sulfonyl pentanoic acid
CID 22466834
Ethyl 5-sulfovalerate
CID 22492399
3-Sulfinobutanoic acid
CID 11971087
5-Fluoro-5-sulfopentanoic acid
CID 87588853
6-((Methylsulfonyl)thio)hexanoic acid
CID 19842162
3-Sulfobutanoic acid
CID 316238
1-Hydroxy-1-oxobutane-2-sulfonate
CID 4595738

Frequently Asked Questions

What is the IUPAC name of 3-sulfopentanoic acid?
The IUPAC name of 3-sulfopentanoic acid (CID 20727819) is 3-sulfopentanoic acid.
What is the SMILES notation for 3-sulfopentanoic acid?
The canonical SMILES for 3-sulfopentanoic acid is CCC(CC(=O)O)S(=O)(=O)O.
What is the InChIKey of 3-sulfopentanoic acid?
The InChIKey is IQZAWEXMIGTFPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10O5S/c1-2-4(3-5(6)7)11(8,9)10/h4H,2-3H2,1H3,(H,6,7)(H,8,9,10).
What are the key properties of 3-sulfopentanoic acid?
3-sulfopentanoic acid has a molecular weight of 182.20 g/mol, XLogP of 0.13, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-sulfopentanoic acid is sourced from PubChem (CID 20727819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).