3-(6-fluorohexoxy)propane-1-sulfonic acid

C9H19FO4S — CID 101285294

IUPAC3-(6-fluorohexoxy)propane-1-sulfonic acid
SMILESO=S(=O)(O)CCCOCCCCCCF
InChIInChI=1S/C9H19FO4S/c10-6-3-1-2-4-7-14-8-5-9-15(11,12)13/h1-9H2,(H,11,12,13)
InChIKeyFKEXJBZSWIKWPQ-UHFFFAOYSA-N
MW242.31 g/mol
LogP1.81
Rot. Bonds10

About 3-(6-fluorohexoxy)propane-1-sulfonic acid

3-(6-fluorohexoxy)propane-1-sulfonic acid (PubChem CID 101285294) has the molecular formula C9H19FO4S and a molecular weight of 242.31 g/mol. Its IUPAC name is 3-(6-fluorohexoxy)propane-1-sulfonic acid.

Molecular Properties

Compound Name3-(6-fluorohexoxy)propane-1-sulfonic acid
PubChem CID101285294
Molecular FormulaC9H19FO4S
Molecular Weight242.31 g/mol
Exact Mass242.10
IUPAC Name3-(6-fluorohexoxy)propane-1-sulfonic acid
SMILESO=S(=O)(O)CCCOCCCCCCF
InChIInChI=1S/C9H19FO4S/c10-6-3-1-2-4-7-14-8-5-9-15(11,12)13/h1-9H2,(H,11,12,13)
InChIKeyFKEXJBZSWIKWPQ-UHFFFAOYSA-N
XLogP1.81
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.31
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

10-Trifluoromethoxydecane-1-sulfonic acid
CID 59745701
2-(Dodecyloxy)ethanesulfonic acid
CID 20165310
10-(Difluoromethoxy)decane-1-sulfonic acid
CID 89049749
3-(2,2,3,3,4,4,5,5,6,6,6-Undecafluorohexoxy)propane-1-sulfonate
CID 132595460
3-(2,2,3,3,4,4,5,5,6,6,6-Undecafluorohexoxy)propane-1-sulfonic acid
CID 132595461
1-Fluoro-2-pentoxypropane-1-sulfonic acid
CID 149657886
1-Fluoro-2-hexoxyethanesulfonic acid
CID 170725112
1,1,2,2-Tetrafluoro-4-hexoxybutane-1-sulfonic acid
CID 176875350
2-Octoxyethanesulfonic acid
CID 435711
1,6-Bis(sulfopropoxy)hexane
CID 122215082
Sulfoethyl sulfopropyl sulfobutyl ether
CID 129690983
7-Methoxyheptane-1-sulfonic acid
CID 129705667

Frequently Asked Questions

What is the IUPAC name of 3-(6-fluorohexoxy)propane-1-sulfonic acid?
The IUPAC name of 3-(6-fluorohexoxy)propane-1-sulfonic acid (CID 101285294) is 3-(6-fluorohexoxy)propane-1-sulfonic acid.
What is the SMILES notation for 3-(6-fluorohexoxy)propane-1-sulfonic acid?
The canonical SMILES for 3-(6-fluorohexoxy)propane-1-sulfonic acid is O=S(=O)(O)CCCOCCCCCCF.
What is the InChIKey of 3-(6-fluorohexoxy)propane-1-sulfonic acid?
The InChIKey is FKEXJBZSWIKWPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19FO4S/c10-6-3-1-2-4-7-14-8-5-9-15(11,12)13/h1-9H2,(H,11,12,13).
What are the key properties of 3-(6-fluorohexoxy)propane-1-sulfonic acid?
3-(6-fluorohexoxy)propane-1-sulfonic acid has a molecular weight of 242.31 g/mol, XLogP of 1.81, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-fluorohexoxy)propane-1-sulfonic acid is sourced from PubChem (CID 101285294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).