3-fluoropentane-3-sulfonic acid

C5H11FO3S — CID 139293471

IUPAC3-fluoropentane-3-sulfonic acid
SMILESCCC(F)(CC)S(=O)(=O)O
InChIInChI=1S/C5H11FO3S/c1-3-5(6,4-2)10(7,8)9/h3-4H2,1-2H3,(H,7,8,9)
InChIKeyPPCPVKHFNQGECE-UHFFFAOYSA-N
MW170.20 g/mol
LogP1.36
Rot. Bonds3

About 3-fluoropentane-3-sulfonic acid

3-fluoropentane-3-sulfonic acid (PubChem CID 139293471) has the molecular formula C5H11FO3S and a molecular weight of 170.20 g/mol. Its IUPAC name is 3-fluoropentane-3-sulfonic acid.

Molecular Properties

Compound Name3-fluoropentane-3-sulfonic acid
PubChem CID139293471
Molecular FormulaC5H11FO3S
Molecular Weight170.20 g/mol
Exact Mass170.04
IUPAC Name3-fluoropentane-3-sulfonic acid
SMILESCCC(F)(CC)S(=O)(=O)O
InChIInChI=1S/C5H11FO3S/c1-3-5(6,4-2)10(7,8)9/h3-4H2,1-2H3,(H,7,8,9)
InChIKeyPPCPVKHFNQGECE-UHFFFAOYSA-N
XLogP1.36
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.20
LogP ≤ 51.36
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-fluoropentane-3-sulfonic acid?
The IUPAC name of 3-fluoropentane-3-sulfonic acid (CID 139293471) is 3-fluoropentane-3-sulfonic acid.
What is the SMILES notation for 3-fluoropentane-3-sulfonic acid?
The canonical SMILES for 3-fluoropentane-3-sulfonic acid is CCC(F)(CC)S(=O)(=O)O.
What is the InChIKey of 3-fluoropentane-3-sulfonic acid?
The InChIKey is PPCPVKHFNQGECE-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11FO3S/c1-3-5(6,4-2)10(7,8)9/h3-4H2,1-2H3,(H,7,8,9).
What are the key properties of 3-fluoropentane-3-sulfonic acid?
3-fluoropentane-3-sulfonic acid has a molecular weight of 170.20 g/mol, XLogP of 1.36, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoropentane-3-sulfonic acid is sourced from PubChem (CID 139293471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).