3-fluorobutane-2-sulfonic acid

C4H9FO3S — CID 87155552

IUPAC3-fluorobutane-2-sulfonic acid
SMILESCC(F)C(C)S(=O)(=O)O
InChIInChI=1S/C4H9FO3S/c1-3(5)4(2)9(6,7)8/h3-4H,1-2H3,(H,6,7,8)
InChIKeyAVXCGKRLXSCTGH-UHFFFAOYSA-N
MW156.18 g/mol
LogP0.62
Rot. Bonds2

About 3-fluorobutane-2-sulfonic acid

3-fluorobutane-2-sulfonic acid (PubChem CID 87155552) has the molecular formula C4H9FO3S and a molecular weight of 156.18 g/mol. Its IUPAC name is 3-fluorobutane-2-sulfonic acid.

Molecular Properties

Compound Name3-fluorobutane-2-sulfonic acid
PubChem CID87155552
Molecular FormulaC4H9FO3S
Molecular Weight156.18 g/mol
Exact Mass156.03
IUPAC Name3-fluorobutane-2-sulfonic acid
SMILESCC(F)C(C)S(=O)(=O)O
InChIInChI=1S/C4H9FO3S/c1-3(5)4(2)9(6,7)8/h3-4H,1-2H3,(H,6,7,8)
InChIKeyAVXCGKRLXSCTGH-UHFFFAOYSA-N
XLogP0.62
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.18
LogP ≤ 50.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 3-fluorobutane-2-sulfonic acid?
The IUPAC name of 3-fluorobutane-2-sulfonic acid (CID 87155552) is 3-fluorobutane-2-sulfonic acid.
What is the SMILES notation for 3-fluorobutane-2-sulfonic acid?
The canonical SMILES for 3-fluorobutane-2-sulfonic acid is CC(F)C(C)S(=O)(=O)O.
What is the InChIKey of 3-fluorobutane-2-sulfonic acid?
The InChIKey is AVXCGKRLXSCTGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H9FO3S/c1-3(5)4(2)9(6,7)8/h3-4H,1-2H3,(H,6,7,8).
What are the key properties of 3-fluorobutane-2-sulfonic acid?
3-fluorobutane-2-sulfonic acid has a molecular weight of 156.18 g/mol, XLogP of 0.62, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluorobutane-2-sulfonic acid is sourced from PubChem (CID 87155552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).