2,2,3,3,4,4,5,5,6,6,6-undecafluorohexyl methanesulfonate

C7H5F11O3S — CID 98463140

IUPAC2,2,3,3,4,4,5,5,6,6,6-undecafluorohexyl methanesulfonate
SMILESCS(=O)(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C7H5F11O3S/c1-22(19,20)21-2-3(8,9)4(10,11)5(12,13)6(14,15)7(16,17)18/h2H2,1H3
InChIKeyBRGXVFJOTDAMDP-UHFFFAOYSA-N
MW378.16 g/mol
LogP3.07
Rot. Bonds6

About 2,2,3,3,4,4,5,5,6,6,6-undecafluorohexyl methanesulfonate

2,2,3,3,4,4,5,5,6,6,6-undecafluorohexyl methanesulfonate (PubChem CID 98463140) has the molecular formula C7H5F11O3S and a molecular weight of 378.16 g/mol. Its IUPAC name is 2,2,3,3,4,4,5,5,6,6,6-undecafluorohexyl methanesulfonate.

Molecular Properties

Compound Name2,2,3,3,4,4,5,5,6,6,6-undecafluorohexyl methanesulfonate
PubChem CID98463140
Molecular FormulaC7H5F11O3S
Molecular Weight378.16 g/mol
Exact Mass377.98
IUPAC Name2,2,3,3,4,4,5,5,6,6,6-undecafluorohexyl methanesulfonate
SMILESCS(=O)(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C7H5F11O3S/c1-22(19,20)21-2-3(8,9)4(10,11)5(12,13)6(14,15)7(16,17)18/h2H2,1H3
InChIKeyBRGXVFJOTDAMDP-UHFFFAOYSA-N
XLogP3.07
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.16
LogP ≤ 53.07
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

3,3,4,4,5,5,6,6,7,7,8,8,8-Tridecafluorooctyl methanesulfonate
CID 15343311
2,2,3,3,4,4,5,5,6,6,6-Undecafluorohexyl trifluoromethanesulfonate
CID 10928174
3,3,4,4,5,5,6,6,6-Nonafluorohexyl trifluoromethanesulfonate
CID 22465757
2,2,3,3,4,4,4-Heptafluorobutyl methanesulfonate
CID 95757136
Methanesulfonic acid, 6-fluorohexyl ester
CID 67700
Methanesulfonic acid, trifluoro-, hexyl ester
CID 10889835
5,5-Difluorohexyl methanesulfonate
CID 177852196
1-Methanesulfonyloxy-5,5,6,6,7,7,8,8,8-nonafluorooctane
CID 12015788
1-Methanesulfonyloxy-4,4,5,5,6,6,7,7,7-nonafluoroheptane
CID 12016773
4,4,5,5,5-Pentafluoropentyl methanesulfonate
CID 12017056
1-Methanesulfonyloxy-5,5,6,6,6-pentafluorohexane
CID 12017060
1-Methanesulfonyloxy-6,6,7,7,7-pentafluoroheptane
CID 12017064

Frequently Asked Questions

What is the IUPAC name of 2,2,3,3,4,4,5,5,6,6,6-undecafluorohexyl methanesulfonate?
The IUPAC name of 2,2,3,3,4,4,5,5,6,6,6-undecafluorohexyl methanesulfonate (CID 98463140) is 2,2,3,3,4,4,5,5,6,6,6-undecafluorohexyl methanesulfonate.
What is the SMILES notation for 2,2,3,3,4,4,5,5,6,6,6-undecafluorohexyl methanesulfonate?
The canonical SMILES for 2,2,3,3,4,4,5,5,6,6,6-undecafluorohexyl methanesulfonate is CS(=O)(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 2,2,3,3,4,4,5,5,6,6,6-undecafluorohexyl methanesulfonate?
The InChIKey is BRGXVFJOTDAMDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5F11O3S/c1-22(19,20)21-2-3(8,9)4(10,11)5(12,13)6(14,15)7(16,17)18/h2H2,1H3.
What are the key properties of 2,2,3,3,4,4,5,5,6,6,6-undecafluorohexyl methanesulfonate?
2,2,3,3,4,4,5,5,6,6,6-undecafluorohexyl methanesulfonate has a molecular weight of 378.16 g/mol, XLogP of 3.07, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3,4,4,5,5,6,6,6-undecafluorohexyl methanesulfonate is sourced from PubChem (CID 98463140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).