difluoromethyl prop-2-ene-1-sulfonate

C4H6F2O3S — CID 142698089

IUPACdifluoromethyl prop-2-ene-1-sulfonate
SMILESC=CCS(=O)(=O)OC(F)F
InChIInChI=1S/C4H6F2O3S/c1-2-3-10(7,8)9-4(5)6/h2,4H,1,3H2
InChIKeyDICUSOKHTJPNQT-UHFFFAOYSA-N
MW172.15 g/mol
LogP0.74
Rot. Bonds4

About difluoromethyl prop-2-ene-1-sulfonate

difluoromethyl prop-2-ene-1-sulfonate (PubChem CID 142698089) has the molecular formula C4H6F2O3S and a molecular weight of 172.15 g/mol. Its IUPAC name is difluoromethyl prop-2-ene-1-sulfonate.

Molecular Properties

Compound Namedifluoromethyl prop-2-ene-1-sulfonate
PubChem CID142698089
Molecular FormulaC4H6F2O3S
Molecular Weight172.15 g/mol
Exact Mass172.00
IUPAC Namedifluoromethyl prop-2-ene-1-sulfonate
SMILESC=CCS(=O)(=O)OC(F)F
InChIInChI=1S/C4H6F2O3S/c1-2-3-10(7,8)9-4(5)6/h2,4H,1,3H2
InChIKeyDICUSOKHTJPNQT-UHFFFAOYSA-N
XLogP0.74
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.15
LogP ≤ 50.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of difluoromethyl prop-2-ene-1-sulfonate?
The IUPAC name of difluoromethyl prop-2-ene-1-sulfonate (CID 142698089) is difluoromethyl prop-2-ene-1-sulfonate.
What is the SMILES notation for difluoromethyl prop-2-ene-1-sulfonate?
The canonical SMILES for difluoromethyl prop-2-ene-1-sulfonate is C=CCS(=O)(=O)OC(F)F.
What is the InChIKey of difluoromethyl prop-2-ene-1-sulfonate?
The InChIKey is DICUSOKHTJPNQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6F2O3S/c1-2-3-10(7,8)9-4(5)6/h2,4H,1,3H2.
What are the key properties of difluoromethyl prop-2-ene-1-sulfonate?
difluoromethyl prop-2-ene-1-sulfonate has a molecular weight of 172.15 g/mol, XLogP of 0.74, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for difluoromethyl prop-2-ene-1-sulfonate is sourced from PubChem (CID 142698089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).