[2-methyl-3-(2,2,3,3,3-pentafluoropropylsulfonyloxy)-2-(2,2,3,3,3-pentafluoropropylsulfonyloxymethyl)propyl] 2,2,3,3,3-pentafluoropropane-1-sulfonate

C14H15F15O9S3 — CID 21103019

IUPAC[2-methyl-3-(2,2,3,3,3-pentafluoropropylsulfonyloxy)-2-(2,2,3,3,3-pentafluoropropylsulfonyloxymethyl)propyl] 2,2,3,3,3-pentafluoropropane-1-sulfonate
SMILESCC(COS(=O)(=O)CC(F)(F)C(F)(F)F)(COS(=O)(=O)CC(F)(F)C(F)(F)F)COS(=O)(=O)CC(F)(F)C(F)(F)F
InChIInChI=1S/C14H15F15O9S3/c1-8(2-36-39(30,31)5-9(15,16)12(21,22)23,3-37-40(32,33)6-10(17,18)13(24,25)26)4-38-41(34,35)7-11(19,20)14(27,28)29/h2-7H2,1H3
InChIKeyAKGKWDTZAXQMHT-UHFFFAOYSA-N
MW708.44 g/mol
LogP3.62
Rot. Bonds15

About [2-methyl-3-(2,2,3,3,3-pentafluoropropylsulfonyloxy)-2-(2,2,3,3,3-pentafluoropropylsulfonyloxymethyl)propyl] 2,2,3,3,3-pentafluoropropane-1-sulfonate

[2-methyl-3-(2,2,3,3,3-pentafluoropropylsulfonyloxy)-2-(2,2,3,3,3-pentafluoropropylsulfonyloxymethyl)propyl] 2,2,3,3,3-pentafluoropropane-1-sulfonate (PubChem CID 21103019) has the molecular formula C14H15F15O9S3 and a molecular weight of 708.44 g/mol. Its IUPAC name is [2-methyl-3-(2,2,3,3,3-pentafluoropropylsulfonyloxy)-2-(2,2,3,3,3-pentafluoropropylsulfonyloxymethyl)propyl] 2,2,3,3,3-pentafluoropropane-1-sulfonate.

Molecular Properties

Compound Name[2-methyl-3-(2,2,3,3,3-pentafluoropropylsulfonyloxy)-2-(2,2,3,3,3-pentafluoropropylsulfonyloxymethyl)propyl] 2,2,3,3,3-pentafluoropropane-1-sulfonate
PubChem CID21103019
Molecular FormulaC14H15F15O9S3
Molecular Weight708.44 g/mol
Exact Mass707.96
IUPAC Name[2-methyl-3-(2,2,3,3,3-pentafluoropropylsulfonyloxy)-2-(2,2,3,3,3-pentafluoropropylsulfonyloxymethyl)propyl] 2,2,3,3,3-pentafluoropropane-1-sulfonate
SMILESCC(COS(=O)(=O)CC(F)(F)C(F)(F)F)(COS(=O)(=O)CC(F)(F)C(F)(F)F)COS(=O)(=O)CC(F)(F)C(F)(F)F
InChIInChI=1S/C14H15F15O9S3/c1-8(2-36-39(30,31)5-9(15,16)12(21,22)23,3-37-40(32,33)6-10(17,18)13(24,25)26)4-38-41(34,35)7-11(19,20)14(27,28)29/h2-7H2,1H3
InChIKeyAKGKWDTZAXQMHT-UHFFFAOYSA-N
XLogP3.62
TPSA130.11 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500708.44
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [2-methyl-3-(2,2,3,3,3-pentafluoropropylsulfonyloxy)-2-(2,2,3,3,3-pentafluoropropylsulfonyloxymethyl)propyl] 2,2,3,3,3-pentafluoropropane-1-sulfonate with MolForge

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Related Compounds

Trifluoromethanesulfonic acid 3-[[(2,2-dimethylpropyl)oxy]sulfonyl]propyl ester
CID 10854774
2,3-Bis(2,2,2-trifluoroethylsulfonyloxy)butyl 2,2,2-trifluoroethanesulfonate
CID 21102693
2,3-Bis(2,2,3,3,3-pentafluoropropylsulfonyloxy)butyl 2,2,3,3,3-pentafluoropropane-1-sulfonate
CID 21102694
2,3-Bis(2,2,2-trifluoroethylsulfonyloxy)propyl 2,2,2-trifluoroethanesulfonate
CID 21102707
2,3-Bis(2,2,3,3,3-pentafluoropropylsulfonyloxy)propyl 2,2,3,3,3-pentafluoropropane-1-sulfonate
CID 21102708
2,3-Bis(2,2,3,3,4,4,4-heptafluorobutylsulfonyloxy)propyl 2,2,3,3,4,4,4-heptafluorobutane-1-sulfonate
CID 21102709
3-(2,2,2-Trifluoroethylsulfonyloxy)butyl 2,2,2-trifluoroethanesulfonate
CID 21102771
3-(2,2,3,3,3-Pentafluoropropylsulfonyloxy)butyl 2,2,3,3,3-pentafluoropropane-1-sulfonate
CID 21102772
3-(2,2,3,3,4,4,4-Heptafluorobutylsulfonyloxy)butyl 2,2,3,3,4,4,4-heptafluorobutane-1-sulfonate
CID 21102773
3-(2,2,2-Trifluoroethylsulfonyloxy)propyl 2,2,2-trifluoroethanesulfonate
CID 21102776
3-(2,2,3,3,3-Pentafluoropropylsulfonyloxy)propyl 2,2,3,3,3-pentafluoropropane-1-sulfonate
CID 21102777
3-(2,2,3,3,4,4,4-Heptafluorobutylsulfonyloxy)propyl 2,2,3,3,4,4,4-heptafluorobutane-1-sulfonate
CID 21102778

Frequently Asked Questions

What is the IUPAC name of [2-methyl-3-(2,2,3,3,3-pentafluoropropylsulfonyloxy)-2-(2,2,3,3,3-pentafluoropropylsulfonyloxymethyl)propyl] 2,2,3,3,3-pentafluoropropane-1-sulfonate?
The IUPAC name of [2-methyl-3-(2,2,3,3,3-pentafluoropropylsulfonyloxy)-2-(2,2,3,3,3-pentafluoropropylsulfonyloxymethyl)propyl] 2,2,3,3,3-pentafluoropropane-1-sulfonate (CID 21103019) is [2-methyl-3-(2,2,3,3,3-pentafluoropropylsulfonyloxy)-2-(2,2,3,3,3-pentafluoropropylsulfonyloxymethyl)propyl] 2,2,3,3,3-pentafluoropropane-1-sulfonate.
What is the SMILES notation for [2-methyl-3-(2,2,3,3,3-pentafluoropropylsulfonyloxy)-2-(2,2,3,3,3-pentafluoropropylsulfonyloxymethyl)propyl] 2,2,3,3,3-pentafluoropropane-1-sulfonate?
The canonical SMILES for [2-methyl-3-(2,2,3,3,3-pentafluoropropylsulfonyloxy)-2-(2,2,3,3,3-pentafluoropropylsulfonyloxymethyl)propyl] 2,2,3,3,3-pentafluoropropane-1-sulfonate is CC(COS(=O)(=O)CC(F)(F)C(F)(F)F)(COS(=O)(=O)CC(F)(F)C(F)(F)F)COS(=O)(=O)CC(F)(F)C(F)(F)F.
What is the InChIKey of [2-methyl-3-(2,2,3,3,3-pentafluoropropylsulfonyloxy)-2-(2,2,3,3,3-pentafluoropropylsulfonyloxymethyl)propyl] 2,2,3,3,3-pentafluoropropane-1-sulfonate?
The InChIKey is AKGKWDTZAXQMHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F15O9S3/c1-8(2-36-39(30,31)5-9(15,16)12(21,22)23,3-37-40(32,33)6-10(17,18)13(24,25)26)4-38-41(34,35)7-11(19,20)14(27,28)29/h2-7H2,1H3.
What are the key properties of [2-methyl-3-(2,2,3,3,3-pentafluoropropylsulfonyloxy)-2-(2,2,3,3,3-pentafluoropropylsulfonyloxymethyl)propyl] 2,2,3,3,3-pentafluoropropane-1-sulfonate?
[2-methyl-3-(2,2,3,3,3-pentafluoropropylsulfonyloxy)-2-(2,2,3,3,3-pentafluoropropylsulfonyloxymethyl)propyl] 2,2,3,3,3-pentafluoropropane-1-sulfonate has a molecular weight of 708.44 g/mol, XLogP of 3.62, 15 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-3-(2,2,3,3,3-pentafluoropropylsulfonyloxy)-2-(2,2,3,3,3-pentafluoropropylsulfonyloxymethyl)propyl] 2,2,3,3,3-pentafluoropropane-1-sulfonate is sourced from PubChem (CID 21103019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).