1,1-difluoro-4-methoxybutane-1-sulfonate

C5H9F2O4S- — CID 58100642

IUPAC1,1-difluoro-4-methoxybutane-1-sulfonate
SMILESCOCCCC(F)(F)S(=O)(=O)[O-]
InChIInChI=1S/C5H10F2O4S/c1-11-4-2-3-5(6,7)12(8,9)10/h2-4H2,1H3,(H,8,9,10)/p-1
InChIKeyPCVNOKKIOYKHKO-UHFFFAOYSA-M
MW203.19 g/mol
LogP0.55
Rot. Bonds5

About 1,1-difluoro-4-methoxybutane-1-sulfonate

1,1-difluoro-4-methoxybutane-1-sulfonate (PubChem CID 58100642) has the molecular formula C5H9F2O4S- and a molecular weight of 203.19 g/mol. Its IUPAC name is 1,1-difluoro-4-methoxybutane-1-sulfonate.

Molecular Properties

Compound Name1,1-difluoro-4-methoxybutane-1-sulfonate
PubChem CID58100642
Molecular FormulaC5H9F2O4S-
Molecular Weight203.19 g/mol
Exact Mass203.02
IUPAC Name1,1-difluoro-4-methoxybutane-1-sulfonate
SMILESCOCCCC(F)(F)S(=O)(=O)[O-]
InChIInChI=1S/C5H10F2O4S/c1-11-4-2-3-5(6,7)12(8,9)10/h2-4H2,1H3,(H,8,9,10)/p-1
InChIKeyPCVNOKKIOYKHKO-UHFFFAOYSA-M
XLogP0.55
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.19
LogP ≤ 50.55
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-4-methoxybutane-1-sulfonate?
The IUPAC name of 1,1-difluoro-4-methoxybutane-1-sulfonate (CID 58100642) is 1,1-difluoro-4-methoxybutane-1-sulfonate.
What is the SMILES notation for 1,1-difluoro-4-methoxybutane-1-sulfonate?
The canonical SMILES for 1,1-difluoro-4-methoxybutane-1-sulfonate is COCCCC(F)(F)S(=O)(=O)[O-].
What is the InChIKey of 1,1-difluoro-4-methoxybutane-1-sulfonate?
The InChIKey is PCVNOKKIOYKHKO-UHFFFAOYSA-M. The full InChI is InChI=1S/C5H10F2O4S/c1-11-4-2-3-5(6,7)12(8,9)10/h2-4H2,1H3,(H,8,9,10)/p-1.
What are the key properties of 1,1-difluoro-4-methoxybutane-1-sulfonate?
1,1-difluoro-4-methoxybutane-1-sulfonate has a molecular weight of 203.19 g/mol, XLogP of 0.55, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-4-methoxybutane-1-sulfonate is sourced from PubChem (CID 58100642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).