3-fluoroundecoxymethanesulfonic acid

C12H25FO4S — CID 54466417

IUPAC3-fluoroundecoxymethanesulfonic acid
SMILESCCCCCCCCC(F)CCOCS(=O)(=O)O
InChIInChI=1S/C12H25FO4S/c1-2-3-4-5-6-7-8-12(13)9-10-17-11-18(14,15)16/h12H,2-11H2,1H3,(H,14,15,16)
InChIKeyXFELRRNIWSYSGZ-UHFFFAOYSA-N
MW284.39 g/mol
LogP3.33
Rot. Bonds12

About 3-fluoroundecoxymethanesulfonic acid

3-fluoroundecoxymethanesulfonic acid (PubChem CID 54466417) has the molecular formula C12H25FO4S and a molecular weight of 284.39 g/mol. Its IUPAC name is 3-fluoroundecoxymethanesulfonic acid.

Molecular Properties

Compound Name3-fluoroundecoxymethanesulfonic acid
PubChem CID54466417
Molecular FormulaC12H25FO4S
Molecular Weight284.39 g/mol
Exact Mass284.15
IUPAC Name3-fluoroundecoxymethanesulfonic acid
SMILESCCCCCCCCC(F)CCOCS(=O)(=O)O
InChIInChI=1S/C12H25FO4S/c1-2-3-4-5-6-7-8-12(13)9-10-17-11-18(14,15)16/h12H,2-11H2,1H3,(H,14,15,16)
InChIKeyXFELRRNIWSYSGZ-UHFFFAOYSA-N
XLogP3.33
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.39
LogP ≤ 53.33
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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Frequently Asked Questions

What is the IUPAC name of 3-fluoroundecoxymethanesulfonic acid?
The IUPAC name of 3-fluoroundecoxymethanesulfonic acid (CID 54466417) is 3-fluoroundecoxymethanesulfonic acid.
What is the SMILES notation for 3-fluoroundecoxymethanesulfonic acid?
The canonical SMILES for 3-fluoroundecoxymethanesulfonic acid is CCCCCCCCC(F)CCOCS(=O)(=O)O.
What is the InChIKey of 3-fluoroundecoxymethanesulfonic acid?
The InChIKey is XFELRRNIWSYSGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25FO4S/c1-2-3-4-5-6-7-8-12(13)9-10-17-11-18(14,15)16/h12H,2-11H2,1H3,(H,14,15,16).
What are the key properties of 3-fluoroundecoxymethanesulfonic acid?
3-fluoroundecoxymethanesulfonic acid has a molecular weight of 284.39 g/mol, XLogP of 3.33, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoroundecoxymethanesulfonic acid is sourced from PubChem (CID 54466417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).