methyl 1,1,2,2,3,3,4,4-octafluoropentane-1-sulfonate

C6H6F8O3S — CID 58070648

IUPACmethyl 1,1,2,2,3,3,4,4-octafluoropentane-1-sulfonate
SMILESCOS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(C)(F)F
InChIInChI=1S/C6H6F8O3S/c1-3(7,8)4(9,10)5(11,12)6(13,14)18(15,16)17-2/h1-2H3
InChIKeyFUOQYBGMSXXCPN-UHFFFAOYSA-N
MW310.16 g/mol
LogP2.48
Rot. Bonds5

About methyl 1,1,2,2,3,3,4,4-octafluoropentane-1-sulfonate

methyl 1,1,2,2,3,3,4,4-octafluoropentane-1-sulfonate (PubChem CID 58070648) has the molecular formula C6H6F8O3S and a molecular weight of 310.16 g/mol. Its IUPAC name is methyl 1,1,2,2,3,3,4,4-octafluoropentane-1-sulfonate.

Molecular Properties

Compound Namemethyl 1,1,2,2,3,3,4,4-octafluoropentane-1-sulfonate
PubChem CID58070648
Molecular FormulaC6H6F8O3S
Molecular Weight310.16 g/mol
Exact Mass309.99
IUPAC Namemethyl 1,1,2,2,3,3,4,4-octafluoropentane-1-sulfonate
SMILESCOS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(C)(F)F
InChIInChI=1S/C6H6F8O3S/c1-3(7,8)4(9,10)5(11,12)6(13,14)18(15,16)17-2/h1-2H3
InChIKeyFUOQYBGMSXXCPN-UHFFFAOYSA-N
XLogP2.48
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.16
LogP ≤ 52.48
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

Methyl nonafluorobutanesulfonate
CID 2782761
Ethyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 15666285
Ethylzinc nonaflate
CID 164886011
1,1,1,2,3,3,3-Heptafluoro-propane-2-sulfinic acid ethyl ester
CID 23233248
Ethyl 1,1,2,2,2-pentafluoroethanesulfonate
CID 19098750
1,1,2,2-Tetrafluorobutane-1-sulfonate
CID 20734473
Methyl 1,1,2,2,3,3,3-heptafluoropropane-1-sulfonate
CID 21846834
Rubidium(1+);1,1,3,3-tetrafluorobutane-1-sulfonate
CID 57616835
Methyl 1,1,2,2-tetrafluoropropane-1-sulfonate
CID 58070599
Methyl 1,1,2,2-tetrafluorohexane-1-sulfonate
CID 58070603
1,1,2,2,3,3,4,4-Octafluoropentane-1-sulfonic acid
CID 58435978
Methyl 1,1,3,3-tetrafluoropropane-1-sulfonate
CID 58435980

Frequently Asked Questions

What is the IUPAC name of methyl 1,1,2,2,3,3,4,4-octafluoropentane-1-sulfonate?
The IUPAC name of methyl 1,1,2,2,3,3,4,4-octafluoropentane-1-sulfonate (CID 58070648) is methyl 1,1,2,2,3,3,4,4-octafluoropentane-1-sulfonate.
What is the SMILES notation for methyl 1,1,2,2,3,3,4,4-octafluoropentane-1-sulfonate?
The canonical SMILES for methyl 1,1,2,2,3,3,4,4-octafluoropentane-1-sulfonate is COS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(C)(F)F.
What is the InChIKey of methyl 1,1,2,2,3,3,4,4-octafluoropentane-1-sulfonate?
The InChIKey is FUOQYBGMSXXCPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6F8O3S/c1-3(7,8)4(9,10)5(11,12)6(13,14)18(15,16)17-2/h1-2H3.
What are the key properties of methyl 1,1,2,2,3,3,4,4-octafluoropentane-1-sulfonate?
methyl 1,1,2,2,3,3,4,4-octafluoropentane-1-sulfonate has a molecular weight of 310.16 g/mol, XLogP of 2.48, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1,1,2,2,3,3,4,4-octafluoropentane-1-sulfonate is sourced from PubChem (CID 58070648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).