2,2-bis(2,2,3,3,3-pentafluoropropylsulfonyloxymethyl)butyl 2,2,3,3,3-pentafluoropropane-1-sulfonate

C15H17F15O9S3 — CID 21103028

IUPAC2,2-bis(2,2,3,3,3-pentafluoropropylsulfonyloxymethyl)butyl 2,2,3,3,3-pentafluoropropane-1-sulfonate
SMILESCCC(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/C15H17F15O9S3/c1-2-9(3-37-40(31,32)6-10(16,17)13(22,23)24,4-38-41(33,34)7-11(18,19)14(25,26)27)5-39-42(35,36)8-12(20,21)15(28,29)30/h2-8H2,1H3
InChIKeyNWEFLUNMZRCFRG-UHFFFAOYSA-N
MW722.46 g/mol
LogP4.01
Rot. Bonds16

About 2,2-bis(2,2,3,3,3-pentafluoropropylsulfonyloxymethyl)butyl 2,2,3,3,3-pentafluoropropane-1-sulfonate

2,2-bis(2,2,3,3,3-pentafluoropropylsulfonyloxymethyl)butyl 2,2,3,3,3-pentafluoropropane-1-sulfonate (PubChem CID 21103028) has the molecular formula C15H17F15O9S3 and a molecular weight of 722.46 g/mol. Its IUPAC name is 2,2-bis(2,2,3,3,3-pentafluoropropylsulfonyloxymethyl)butyl 2,2,3,3,3-pentafluoropropane-1-sulfonate.

Molecular Properties

Compound Name2,2-bis(2,2,3,3,3-pentafluoropropylsulfonyloxymethyl)butyl 2,2,3,3,3-pentafluoropropane-1-sulfonate
PubChem CID21103028
Molecular FormulaC15H17F15O9S3
Molecular Weight722.46 g/mol
Exact Mass721.98
IUPAC Name2,2-bis(2,2,3,3,3-pentafluoropropylsulfonyloxymethyl)butyl 2,2,3,3,3-pentafluoropropane-1-sulfonate
SMILESCCC(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/C15H17F15O9S3/c1-2-9(3-37-40(31,32)6-10(16,17)13(22,23)24,4-38-41(33,34)7-11(18,19)14(25,26)27)5-39-42(35,36)8-12(20,21)15(28,29)30/h2-8H2,1H3
InChIKeyNWEFLUNMZRCFRG-UHFFFAOYSA-N
XLogP4.01
TPSA130.11 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500722.46
LogP ≤ 54.01
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'}

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Frequently Asked Questions

What is the IUPAC name of 2,2-bis(2,2,3,3,3-pentafluoropropylsulfonyloxymethyl)butyl 2,2,3,3,3-pentafluoropropane-1-sulfonate?
The IUPAC name of 2,2-bis(2,2,3,3,3-pentafluoropropylsulfonyloxymethyl)butyl 2,2,3,3,3-pentafluoropropane-1-sulfonate (CID 21103028) is 2,2-bis(2,2,3,3,3-pentafluoropropylsulfonyloxymethyl)butyl 2,2,3,3,3-pentafluoropropane-1-sulfonate.
What is the SMILES notation for 2,2-bis(2,2,3,3,3-pentafluoropropylsulfonyloxymethyl)butyl 2,2,3,3,3-pentafluoropropane-1-sulfonate?
The canonical SMILES for 2,2-bis(2,2,3,3,3-pentafluoropropylsulfonyloxymethyl)butyl 2,2,3,3,3-pentafluoropropane-1-sulfonate is CCC(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 2,2-bis(2,2,3,3,3-pentafluoropropylsulfonyloxymethyl)butyl 2,2,3,3,3-pentafluoropropane-1-sulfonate?
The InChIKey is NWEFLUNMZRCFRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F15O9S3/c1-2-9(3-37-40(31,32)6-10(16,17)13(22,23)24,4-38-41(33,34)7-11(18,19)14(25,26)27)5-39-42(35,36)8-12(20,21)15(28,29)30/h2-8H2,1H3.
What are the key properties of 2,2-bis(2,2,3,3,3-pentafluoropropylsulfonyloxymethyl)butyl 2,2,3,3,3-pentafluoropropane-1-sulfonate?
2,2-bis(2,2,3,3,3-pentafluoropropylsulfonyloxymethyl)butyl 2,2,3,3,3-pentafluoropropane-1-sulfonate has a molecular weight of 722.46 g/mol, XLogP of 4.01, 16 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis(2,2,3,3,3-pentafluoropropylsulfonyloxymethyl)butyl 2,2,3,3,3-pentafluoropropane-1-sulfonate is sourced from PubChem (CID 21103028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).