4-sulfobutanoic acid

C4H8O5S — CID 21206169

IUPAC4-sulfobutanoic acid
SMILESO=C(O)CCCS(=O)(=O)O
InChIInChI=1S/C4H8O5S/c5-4(6)2-1-3-10(7,8)9/h1-3H2,(H,5,6)(H,7,8,9)
InChIKeyORQDJGSWJKNUKH-UHFFFAOYSA-N
MW168.17 g/mol
LogP-0.26
Rot. Bonds4

About 4-sulfobutanoic acid

4-sulfobutanoic acid (PubChem CID 21206169) has the molecular formula C4H8O5S and a molecular weight of 168.17 g/mol. Its IUPAC name is 4-sulfobutanoic acid.

Molecular Properties

Compound Name4-sulfobutanoic acid
PubChem CID21206169
Molecular FormulaC4H8O5S
Molecular Weight168.17 g/mol
Exact Mass168.01
IUPAC Name4-sulfobutanoic acid
SMILESO=C(O)CCCS(=O)(=O)O
InChIInChI=1S/C4H8O5S/c5-4(6)2-1-3-10(7,8)9/h1-3H2,(H,5,6)(H,7,8,9)
InChIKeyORQDJGSWJKNUKH-UHFFFAOYSA-N
XLogP-0.26
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.17
LogP ≤ 5-0.26
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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Frequently Asked Questions

What is the IUPAC name of 4-sulfobutanoic acid?
The IUPAC name of 4-sulfobutanoic acid (CID 21206169) is 4-sulfobutanoic acid.
What is the SMILES notation for 4-sulfobutanoic acid?
The canonical SMILES for 4-sulfobutanoic acid is O=C(O)CCCS(=O)(=O)O.
What is the InChIKey of 4-sulfobutanoic acid?
The InChIKey is ORQDJGSWJKNUKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8O5S/c5-4(6)2-1-3-10(7,8)9/h1-3H2,(H,5,6)(H,7,8,9).
What are the key properties of 4-sulfobutanoic acid?
4-sulfobutanoic acid has a molecular weight of 168.17 g/mol, XLogP of -0.26, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-sulfobutanoic acid is sourced from PubChem (CID 21206169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).