2,2-bis(2,2,3,3,4,4,4-heptafluorobutylsulfonyloxymethyl)butyl 2,2,3,3,4,4,4-heptafluorobutane-1-sulfonate

C18H17F21O9S3 — CID 21103029

IUPAC2,2-bis(2,2,3,3,4,4,4-heptafluorobutylsulfonyloxymethyl)butyl 2,2,3,3,4,4,4-heptafluorobutane-1-sulfonate
SMILESCCC(COS(=O)(=O)CC(F)(F)C(F)(F)C(F)(F)F)(COS(=O)(=O)CC(F)(F)C(F)(F)C(F)(F)F)COS(=O)(=O)CC(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C18H17F21O9S3/c1-2-9(3-46-49(40,41)6-10(19,20)13(25,26)16(31,32)33,4-47-50(42,43)7-11(21,22)14(27,28)17(34,35)36)5-48-51(44,45)8-12(23,24)15(29,30)18(37,38)39/h2-8H2,1H3
InChIKeyATZCEHCQZTWMDR-UHFFFAOYSA-N
MW872.48 g/mol
LogP5.92
Rot. Bonds19

About 2,2-bis(2,2,3,3,4,4,4-heptafluorobutylsulfonyloxymethyl)butyl 2,2,3,3,4,4,4-heptafluorobutane-1-sulfonate

2,2-bis(2,2,3,3,4,4,4-heptafluorobutylsulfonyloxymethyl)butyl 2,2,3,3,4,4,4-heptafluorobutane-1-sulfonate (PubChem CID 21103029) has the molecular formula C18H17F21O9S3 and a molecular weight of 872.48 g/mol. Its IUPAC name is 2,2-bis(2,2,3,3,4,4,4-heptafluorobutylsulfonyloxymethyl)butyl 2,2,3,3,4,4,4-heptafluorobutane-1-sulfonate.

Molecular Properties

Compound Name2,2-bis(2,2,3,3,4,4,4-heptafluorobutylsulfonyloxymethyl)butyl 2,2,3,3,4,4,4-heptafluorobutane-1-sulfonate
PubChem CID21103029
Molecular FormulaC18H17F21O9S3
Molecular Weight872.48 g/mol
Exact Mass871.97
IUPAC Name2,2-bis(2,2,3,3,4,4,4-heptafluorobutylsulfonyloxymethyl)butyl 2,2,3,3,4,4,4-heptafluorobutane-1-sulfonate
SMILESCCC(COS(=O)(=O)CC(F)(F)C(F)(F)C(F)(F)F)(COS(=O)(=O)CC(F)(F)C(F)(F)C(F)(F)F)COS(=O)(=O)CC(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C18H17F21O9S3/c1-2-9(3-46-49(40,41)6-10(19,20)13(25,26)16(31,32)33,4-47-50(42,43)7-11(21,22)14(27,28)17(34,35)36)5-48-51(44,45)8-12(23,24)15(29,30)18(37,38)39/h2-8H2,1H3
InChIKeyATZCEHCQZTWMDR-UHFFFAOYSA-N
XLogP5.92
TPSA130.11 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds19
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500872.48
LogP ≤ 55.92
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 2,2-bis(2,2,3,3,4,4,4-heptafluorobutylsulfonyloxymethyl)butyl 2,2,3,3,4,4,4-heptafluorobutane-1-sulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,2-bis(2,2,3,3,4,4,4-heptafluorobutylsulfonyloxymethyl)butyl 2,2,3,3,4,4,4-heptafluorobutane-1-sulfonate?
The IUPAC name of 2,2-bis(2,2,3,3,4,4,4-heptafluorobutylsulfonyloxymethyl)butyl 2,2,3,3,4,4,4-heptafluorobutane-1-sulfonate (CID 21103029) is 2,2-bis(2,2,3,3,4,4,4-heptafluorobutylsulfonyloxymethyl)butyl 2,2,3,3,4,4,4-heptafluorobutane-1-sulfonate.
What is the SMILES notation for 2,2-bis(2,2,3,3,4,4,4-heptafluorobutylsulfonyloxymethyl)butyl 2,2,3,3,4,4,4-heptafluorobutane-1-sulfonate?
The canonical SMILES for 2,2-bis(2,2,3,3,4,4,4-heptafluorobutylsulfonyloxymethyl)butyl 2,2,3,3,4,4,4-heptafluorobutane-1-sulfonate is CCC(COS(=O)(=O)CC(F)(F)C(F)(F)C(F)(F)F)(COS(=O)(=O)CC(F)(F)C(F)(F)C(F)(F)F)COS(=O)(=O)CC(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 2,2-bis(2,2,3,3,4,4,4-heptafluorobutylsulfonyloxymethyl)butyl 2,2,3,3,4,4,4-heptafluorobutane-1-sulfonate?
The InChIKey is ATZCEHCQZTWMDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F21O9S3/c1-2-9(3-46-49(40,41)6-10(19,20)13(25,26)16(31,32)33,4-47-50(42,43)7-11(21,22)14(27,28)17(34,35)36)5-48-51(44,45)8-12(23,24)15(29,30)18(37,38)39/h2-8H2,1H3.
What are the key properties of 2,2-bis(2,2,3,3,4,4,4-heptafluorobutylsulfonyloxymethyl)butyl 2,2,3,3,4,4,4-heptafluorobutane-1-sulfonate?
2,2-bis(2,2,3,3,4,4,4-heptafluorobutylsulfonyloxymethyl)butyl 2,2,3,3,4,4,4-heptafluorobutane-1-sulfonate has a molecular weight of 872.48 g/mol, XLogP of 5.92, 19 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis(2,2,3,3,4,4,4-heptafluorobutylsulfonyloxymethyl)butyl 2,2,3,3,4,4,4-heptafluorobutane-1-sulfonate is sourced from PubChem (CID 21103029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).