methyl 1,1,2,2,3-pentafluoropropane-1-sulfonate

C4H5F5O3S — CID 146995068

IUPACmethyl 1,1,2,2,3-pentafluoropropane-1-sulfonate
SMILESCOS(=O)(=O)C(F)(F)C(F)(F)CF
InChIInChI=1S/C4H5F5O3S/c1-12-13(10,11)4(8,9)3(6,7)2-5/h2H2,1H3
InChIKeyAQXXFXBWWVLFEN-UHFFFAOYSA-N
MW228.14 g/mol
LogP1.16
Rot. Bonds4

About methyl 1,1,2,2,3-pentafluoropropane-1-sulfonate

methyl 1,1,2,2,3-pentafluoropropane-1-sulfonate (PubChem CID 146995068) has the molecular formula C4H5F5O3S and a molecular weight of 228.14 g/mol. Its IUPAC name is methyl 1,1,2,2,3-pentafluoropropane-1-sulfonate.

Molecular Properties

Compound Namemethyl 1,1,2,2,3-pentafluoropropane-1-sulfonate
PubChem CID146995068
Molecular FormulaC4H5F5O3S
Molecular Weight228.14 g/mol
Exact Mass227.99
IUPAC Namemethyl 1,1,2,2,3-pentafluoropropane-1-sulfonate
SMILESCOS(=O)(=O)C(F)(F)C(F)(F)CF
InChIInChI=1S/C4H5F5O3S/c1-12-13(10,11)4(8,9)3(6,7)2-5/h2H2,1H3
InChIKeyAQXXFXBWWVLFEN-UHFFFAOYSA-N
XLogP1.16
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.14
LogP ≤ 51.16
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'}

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Related Compounds

2,2,2-Trifluoroethyl perfluorobutylsulfonate
CID 2777144
Methyl nonafluorobutanesulfonate
CID 2782761
1,1,1-Trifluoropropan-2-yl nonafluorobutane-1-sulfonate
CID 14292219
2,2,3,3-Tetrafluoropropyl nonafluorobutane-1-sulfonate
CID 23505222
2,2-Difluoroethyl nonafluorobutane-1-sulfonate
CID 56776505
2,2,3,3,3-Pentafluoropropyl nonafluorobutane-1-sulfonate
CID 86624658
2,2-Difluoropropyl 1,1,1-trifluoromethanesulfonate
CID 58747012
2-Fluoropropyl trifluoromethanesulfonate
CID 91079943
Methyl 1,1-difluoroethanesulfonate
CID 58070593
Ethyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 15666285
Methyl 1h-tetrafluoroethanesulfonate
CID 129806117
Ethylzinc nonaflate
CID 164886011

Frequently Asked Questions

What is the IUPAC name of methyl 1,1,2,2,3-pentafluoropropane-1-sulfonate?
The IUPAC name of methyl 1,1,2,2,3-pentafluoropropane-1-sulfonate (CID 146995068) is methyl 1,1,2,2,3-pentafluoropropane-1-sulfonate.
What is the SMILES notation for methyl 1,1,2,2,3-pentafluoropropane-1-sulfonate?
The canonical SMILES for methyl 1,1,2,2,3-pentafluoropropane-1-sulfonate is COS(=O)(=O)C(F)(F)C(F)(F)CF.
What is the InChIKey of methyl 1,1,2,2,3-pentafluoropropane-1-sulfonate?
The InChIKey is AQXXFXBWWVLFEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5F5O3S/c1-12-13(10,11)4(8,9)3(6,7)2-5/h2H2,1H3.
What are the key properties of methyl 1,1,2,2,3-pentafluoropropane-1-sulfonate?
methyl 1,1,2,2,3-pentafluoropropane-1-sulfonate has a molecular weight of 228.14 g/mol, XLogP of 1.16, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1,1,2,2,3-pentafluoropropane-1-sulfonate is sourced from PubChem (CID 146995068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).