3-cyanopropyl 1,1-difluoroethanesulfonate

C6H9F2NO3S — CID 130295365

IUPAC3-cyanopropyl 1,1-difluoroethanesulfonate
SMILESCC(F)(F)S(=O)(=O)OCCCC#N
InChIInChI=1S/C6H9F2NO3S/c1-6(7,8)13(10,11)12-5-3-2-4-9/h2-3,5H2,1H3
InChIKeyQXYSRGGDLWMLHT-UHFFFAOYSA-N
MW213.20 g/mol
LogP1.25
Rot. Bonds5

About 3-cyanopropyl 1,1-difluoroethanesulfonate

3-cyanopropyl 1,1-difluoroethanesulfonate (PubChem CID 130295365) has the molecular formula C6H9F2NO3S and a molecular weight of 213.20 g/mol. Its IUPAC name is 3-cyanopropyl 1,1-difluoroethanesulfonate.

Molecular Properties

Compound Name3-cyanopropyl 1,1-difluoroethanesulfonate
PubChem CID130295365
Molecular FormulaC6H9F2NO3S
Molecular Weight213.20 g/mol
Exact Mass213.03
IUPAC Name3-cyanopropyl 1,1-difluoroethanesulfonate
SMILESCC(F)(F)S(=O)(=O)OCCCC#N
InChIInChI=1S/C6H9F2NO3S/c1-6(7,8)13(10,11)12-5-3-2-4-9/h2-3,5H2,1H3
InChIKeyQXYSRGGDLWMLHT-UHFFFAOYSA-N
XLogP1.25
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.20
LogP ≤ 51.25
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_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-cyanopropyl 1,1-difluoroethanesulfonate?
The IUPAC name of 3-cyanopropyl 1,1-difluoroethanesulfonate (CID 130295365) is 3-cyanopropyl 1,1-difluoroethanesulfonate.
What is the SMILES notation for 3-cyanopropyl 1,1-difluoroethanesulfonate?
The canonical SMILES for 3-cyanopropyl 1,1-difluoroethanesulfonate is CC(F)(F)S(=O)(=O)OCCCC#N.
What is the InChIKey of 3-cyanopropyl 1,1-difluoroethanesulfonate?
The InChIKey is QXYSRGGDLWMLHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9F2NO3S/c1-6(7,8)13(10,11)12-5-3-2-4-9/h2-3,5H2,1H3.
What are the key properties of 3-cyanopropyl 1,1-difluoroethanesulfonate?
3-cyanopropyl 1,1-difluoroethanesulfonate has a molecular weight of 213.20 g/mol, XLogP of 1.25, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyanopropyl 1,1-difluoroethanesulfonate is sourced from PubChem (CID 130295365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).