1,1-difluoro-5-methoxypentane-1-sulfonate

C6H11F2O4S- — CID 58100651

IUPAC1,1-difluoro-5-methoxypentane-1-sulfonate
SMILESCOCCCCC(F)(F)S(=O)(=O)[O-]
InChIInChI=1S/C6H12F2O4S/c1-12-5-3-2-4-6(7,8)13(9,10)11/h2-5H2,1H3,(H,9,10,11)/p-1
InChIKeyUYMOJVXVGDMPOI-UHFFFAOYSA-M
MW217.21 g/mol
LogP0.94
Rot. Bonds6

About 1,1-difluoro-5-methoxypentane-1-sulfonate

1,1-difluoro-5-methoxypentane-1-sulfonate (PubChem CID 58100651) has the molecular formula C6H11F2O4S- and a molecular weight of 217.21 g/mol. Its IUPAC name is 1,1-difluoro-5-methoxypentane-1-sulfonate.

Molecular Properties

Compound Name1,1-difluoro-5-methoxypentane-1-sulfonate
PubChem CID58100651
Molecular FormulaC6H11F2O4S-
Molecular Weight217.21 g/mol
Exact Mass217.04
IUPAC Name1,1-difluoro-5-methoxypentane-1-sulfonate
SMILESCOCCCCC(F)(F)S(=O)(=O)[O-]
InChIInChI=1S/C6H12F2O4S/c1-12-5-3-2-4-6(7,8)13(9,10)11/h2-5H2,1H3,(H,9,10,11)/p-1
InChIKeyUYMOJVXVGDMPOI-UHFFFAOYSA-M
XLogP0.94
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.21
LogP ≤ 50.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 1,1-difluoro-5-methoxypentane-1-sulfonate?
The IUPAC name of 1,1-difluoro-5-methoxypentane-1-sulfonate (CID 58100651) is 1,1-difluoro-5-methoxypentane-1-sulfonate.
What is the SMILES notation for 1,1-difluoro-5-methoxypentane-1-sulfonate?
The canonical SMILES for 1,1-difluoro-5-methoxypentane-1-sulfonate is COCCCCC(F)(F)S(=O)(=O)[O-].
What is the InChIKey of 1,1-difluoro-5-methoxypentane-1-sulfonate?
The InChIKey is UYMOJVXVGDMPOI-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H12F2O4S/c1-12-5-3-2-4-6(7,8)13(9,10)11/h2-5H2,1H3,(H,9,10,11)/p-1.
What are the key properties of 1,1-difluoro-5-methoxypentane-1-sulfonate?
1,1-difluoro-5-methoxypentane-1-sulfonate has a molecular weight of 217.21 g/mol, XLogP of 0.94, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-5-methoxypentane-1-sulfonate is sourced from PubChem (CID 58100651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).