methyl 1,1,2,2-tetrafluoropentane-1-sulfonate

C6H10F4O3S — CID 87278988

IUPACmethyl 1,1,2,2-tetrafluoropentane-1-sulfonate
SMILESCCCC(F)(F)C(F)(F)S(=O)(=O)OC
InChIInChI=1S/C6H10F4O3S/c1-3-4-5(7,8)6(9,10)14(11,12)13-2/h3-4H2,1-2H3
InChIKeyPUQQEDPEGWHSHT-UHFFFAOYSA-N
MW238.20 g/mol
LogP1.99
Rot. Bonds5

About methyl 1,1,2,2-tetrafluoropentane-1-sulfonate

methyl 1,1,2,2-tetrafluoropentane-1-sulfonate (PubChem CID 87278988) has the molecular formula C6H10F4O3S and a molecular weight of 238.20 g/mol. Its IUPAC name is methyl 1,1,2,2-tetrafluoropentane-1-sulfonate.

Molecular Properties

Compound Namemethyl 1,1,2,2-tetrafluoropentane-1-sulfonate
PubChem CID87278988
Molecular FormulaC6H10F4O3S
Molecular Weight238.20 g/mol
Exact Mass238.03
IUPAC Namemethyl 1,1,2,2-tetrafluoropentane-1-sulfonate
SMILESCCCC(F)(F)C(F)(F)S(=O)(=O)OC
InChIInChI=1S/C6H10F4O3S/c1-3-4-5(7,8)6(9,10)14(11,12)13-2/h3-4H2,1-2H3
InChIKeyPUQQEDPEGWHSHT-UHFFFAOYSA-N
XLogP1.99
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.20
LogP ≤ 51.99
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
Trifluoromethyl 2-methylpropane-2-sulfonate
CID 14681965
1,1,2,2-Tetrafluorobutane-1-sulfonate
CID 20734473
Methyl 1,1,2,2,3,3,3-heptafluoropropane-1-sulfonate
CID 21846834
Methyl 1,1,2,2-tetrafluoropropane-1-sulfonate
CID 58070599
Methyl 1,1,2,2-tetrafluorohexane-1-sulfonate
CID 58070603
Methyl 1,1,2,2,3,3,4,4-octafluoropentane-1-sulfonate
CID 58070648
Methyl 1,1,3,3-tetrafluoropropane-1-sulfonate
CID 58435980
1,1,3,3-Tetrafluorobutane-1-sulfonate
CID 58445589
1,1,2,2,3,3,4,4-Octafluoropentane-1-sulfonate
CID 58961916
Methyl 1,1-difluorobutane-1-sulfonate
CID 87154528

Frequently Asked Questions

What is the IUPAC name of methyl 1,1,2,2-tetrafluoropentane-1-sulfonate?
The IUPAC name of methyl 1,1,2,2-tetrafluoropentane-1-sulfonate (CID 87278988) is methyl 1,1,2,2-tetrafluoropentane-1-sulfonate.
What is the SMILES notation for methyl 1,1,2,2-tetrafluoropentane-1-sulfonate?
The canonical SMILES for methyl 1,1,2,2-tetrafluoropentane-1-sulfonate is CCCC(F)(F)C(F)(F)S(=O)(=O)OC.
What is the InChIKey of methyl 1,1,2,2-tetrafluoropentane-1-sulfonate?
The InChIKey is PUQQEDPEGWHSHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10F4O3S/c1-3-4-5(7,8)6(9,10)14(11,12)13-2/h3-4H2,1-2H3.
What are the key properties of methyl 1,1,2,2-tetrafluoropentane-1-sulfonate?
methyl 1,1,2,2-tetrafluoropentane-1-sulfonate has a molecular weight of 238.20 g/mol, XLogP of 1.99, 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-tetrafluoropentane-1-sulfonate is sourced from PubChem (CID 87278988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).