3-propoxypropane-1-sulfonyl fluoride

C6H13FO3S — CID 88593425

IUPAC3-propoxypropane-1-sulfonyl fluoride
SMILESCCCOCCCS(=O)(=O)F
InChIInChI=1S/C6H13FO3S/c1-2-4-10-5-3-6-11(7,8)9/h2-6H2,1H3
InChIKeyMFRKANWGNAKRJR-UHFFFAOYSA-N
MW184.23 g/mol
LogP1.10
Rot. Bonds6

About 3-propoxypropane-1-sulfonyl fluoride

3-propoxypropane-1-sulfonyl fluoride (PubChem CID 88593425) has the molecular formula C6H13FO3S and a molecular weight of 184.23 g/mol. Its IUPAC name is 3-propoxypropane-1-sulfonyl fluoride.

Molecular Properties

Compound Name3-propoxypropane-1-sulfonyl fluoride
PubChem CID88593425
Molecular FormulaC6H13FO3S
Molecular Weight184.23 g/mol
Exact Mass184.06
IUPAC Name3-propoxypropane-1-sulfonyl fluoride
SMILESCCCOCCCS(=O)(=O)F
InChIInChI=1S/C6H13FO3S/c1-2-4-10-5-3-6-11(7,8)9/h2-6H2,1H3
InChIKeyMFRKANWGNAKRJR-UHFFFAOYSA-N
XLogP1.10
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.23
LogP ≤ 51.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-propoxypropane-1-sulfonyl fluoride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-propoxypropane-1-sulfonyl fluoride?
The IUPAC name of 3-propoxypropane-1-sulfonyl fluoride (CID 88593425) is 3-propoxypropane-1-sulfonyl fluoride.
What is the SMILES notation for 3-propoxypropane-1-sulfonyl fluoride?
The canonical SMILES for 3-propoxypropane-1-sulfonyl fluoride is CCCOCCCS(=O)(=O)F.
What is the InChIKey of 3-propoxypropane-1-sulfonyl fluoride?
The InChIKey is MFRKANWGNAKRJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13FO3S/c1-2-4-10-5-3-6-11(7,8)9/h2-6H2,1H3.
What are the key properties of 3-propoxypropane-1-sulfonyl fluoride?
3-propoxypropane-1-sulfonyl fluoride has a molecular weight of 184.23 g/mol, XLogP of 1.10, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propoxypropane-1-sulfonyl fluoride is sourced from PubChem (CID 88593425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).