prop-2-ynyl 1,1,2,2,2-pentafluoroethanesulfonate

C5H3F5O3S — CID 87128632

IUPACprop-2-ynyl 1,1,2,2,2-pentafluoroethanesulfonate
SMILESC#CCOS(=O)(=O)C(F)(F)C(F)(F)F
InChIInChI=1S/C5H3F5O3S/c1-2-3-13-14(11,12)5(9,10)4(6,7)8/h1H,3H2
InChIKeyKXBJOFQDHOAASO-UHFFFAOYSA-N
MW238.13 g/mol
LogP1.12
Rot. Bonds3

About prop-2-ynyl 1,1,2,2,2-pentafluoroethanesulfonate

prop-2-ynyl 1,1,2,2,2-pentafluoroethanesulfonate (PubChem CID 87128632) has the molecular formula C5H3F5O3S and a molecular weight of 238.13 g/mol. Its IUPAC name is prop-2-ynyl 1,1,2,2,2-pentafluoroethanesulfonate.

Molecular Properties

Compound Nameprop-2-ynyl 1,1,2,2,2-pentafluoroethanesulfonate
PubChem CID87128632
Molecular FormulaC5H3F5O3S
Molecular Weight238.13 g/mol
Exact Mass237.97
IUPAC Nameprop-2-ynyl 1,1,2,2,2-pentafluoroethanesulfonate
SMILESC#CCOS(=O)(=O)C(F)(F)C(F)(F)F
InChIInChI=1S/C5H3F5O3S/c1-2-3-13-14(11,12)5(9,10)4(6,7)8/h1H,3H2
InChIKeyKXBJOFQDHOAASO-UHFFFAOYSA-N
XLogP1.12
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.13
LogP ≤ 51.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 1,1,2,2,2-pentafluoroethanesulfonate
CID 19098750
prop-2-ynyl 2,2,2-trifluoroethyl sulfate
CID 146367986
lithium;fluoro 1,1,2,2,2-pentafluoroethanesulfonate;hydride
CID 173320914
pent-2-ynyl trifluoromethanesulfonate
CID 23149712
2-(1,1,2,2,2-pentafluoroethylsulfonyloxy)butyl 1,1,2,2,2-pentafluoroethanesulfonate
CID 87128082
2,2,2-trifluoroethyl 1,1,2,2,3,3,3-heptafluoropropane-1-sulfonate
CID 87182986
methyl-oxo-prop-2-ynoxy-sulfanylidene-λ6-sulfane
CID 53471718
bis(1,1,2,2,2-pentafluoroethylsulfonyloxy)borinic acid
CID 175605694
bis(prop-2-ynyl) 2-fluoro-2-methylpropanedioate
CID 130209955
3-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)propyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 87128204
prop-2-ynyl 2,3,3,3-tetrafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]propanoate
CID 71672649
3-prop-2-ynoxypropane-1-sulfonic acid
CID 2824968

Frequently Asked Questions

What is the IUPAC name of prop-2-ynyl 1,1,2,2,2-pentafluoroethanesulfonate?
The IUPAC name of prop-2-ynyl 1,1,2,2,2-pentafluoroethanesulfonate (CID 87128632) is prop-2-ynyl 1,1,2,2,2-pentafluoroethanesulfonate.
What is the SMILES notation for prop-2-ynyl 1,1,2,2,2-pentafluoroethanesulfonate?
The canonical SMILES for prop-2-ynyl 1,1,2,2,2-pentafluoroethanesulfonate is C#CCOS(=O)(=O)C(F)(F)C(F)(F)F.
What is the InChIKey of prop-2-ynyl 1,1,2,2,2-pentafluoroethanesulfonate?
The InChIKey is KXBJOFQDHOAASO-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H3F5O3S/c1-2-3-13-14(11,12)5(9,10)4(6,7)8/h1H,3H2.
What are the key properties of prop-2-ynyl 1,1,2,2,2-pentafluoroethanesulfonate?
prop-2-ynyl 1,1,2,2,2-pentafluoroethanesulfonate has a molecular weight of 238.13 g/mol, XLogP of 1.12, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-ynyl 1,1,2,2,2-pentafluoroethanesulfonate is sourced from PubChem (CID 87128632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).