[3-(2,2,3,3,4,4,4-heptafluorobutylsulfonyloxy)-2-(2,2,3,3,4,4,4-heptafluorobutylsulfonyloxymethyl)-2-methylpropyl] 2,2,3,3,4,4,4-heptafluorobutane-1-sulfonate

C17H15F21O9S3 — CID 21103020

IUPAC[3-(2,2,3,3,4,4,4-heptafluorobutylsulfonyloxy)-2-(2,2,3,3,4,4,4-heptafluorobutylsulfonyloxymethyl)-2-methylpropyl] 2,2,3,3,4,4,4-heptafluorobutane-1-sulfonate
SMILESCC(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/C17H15F21O9S3/c1-8(2-45-48(39,40)5-9(18,19)12(24,25)15(30,31)32,3-46-49(41,42)6-10(20,21)13(26,27)16(33,34)35)4-47-50(43,44)7-11(22,23)14(28,29)17(36,37)38/h2-7H2,1H3
InChIKeyNFNUAJSXFYRVCV-UHFFFAOYSA-N
MW858.46 g/mol
LogP5.53
Rot. Bonds18

About [3-(2,2,3,3,4,4,4-heptafluorobutylsulfonyloxy)-2-(2,2,3,3,4,4,4-heptafluorobutylsulfonyloxymethyl)-2-methylpropyl] 2,2,3,3,4,4,4-heptafluorobutane-1-sulfonate

[3-(2,2,3,3,4,4,4-heptafluorobutylsulfonyloxy)-2-(2,2,3,3,4,4,4-heptafluorobutylsulfonyloxymethyl)-2-methylpropyl] 2,2,3,3,4,4,4-heptafluorobutane-1-sulfonate (PubChem CID 21103020) has the molecular formula C17H15F21O9S3 and a molecular weight of 858.46 g/mol. Its IUPAC name is [3-(2,2,3,3,4,4,4-heptafluorobutylsulfonyloxy)-2-(2,2,3,3,4,4,4-heptafluorobutylsulfonyloxymethyl)-2-methylpropyl] 2,2,3,3,4,4,4-heptafluorobutane-1-sulfonate.

Molecular Properties

Compound Name[3-(2,2,3,3,4,4,4-heptafluorobutylsulfonyloxy)-2-(2,2,3,3,4,4,4-heptafluorobutylsulfonyloxymethyl)-2-methylpropyl] 2,2,3,3,4,4,4-heptafluorobutane-1-sulfonate
PubChem CID21103020
Molecular FormulaC17H15F21O9S3
Molecular Weight858.46 g/mol
Exact Mass857.95
IUPAC Name[3-(2,2,3,3,4,4,4-heptafluorobutylsulfonyloxy)-2-(2,2,3,3,4,4,4-heptafluorobutylsulfonyloxymethyl)-2-methylpropyl] 2,2,3,3,4,4,4-heptafluorobutane-1-sulfonate
SMILESCC(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/C17H15F21O9S3/c1-8(2-45-48(39,40)5-9(18,19)12(24,25)15(30,31)32,3-46-49(41,42)6-10(20,21)13(26,27)16(33,34)35)4-47-50(43,44)7-11(22,23)14(28,29)17(36,37)38/h2-7H2,1H3
InChIKeyNFNUAJSXFYRVCV-UHFFFAOYSA-N
XLogP5.53
TPSA130.11 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500858.46
LogP ≤ 55.53
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 [3-(2,2,3,3,4,4,4-heptafluorobutylsulfonyloxy)-2-(2,2,3,3,4,4,4-heptafluorobutylsulfonyloxymethyl)-2-methylpropyl] 2,2,3,3,4,4,4-heptafluorobutane-1-sulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [3-(2,2,3,3,4,4,4-heptafluorobutylsulfonyloxy)-2-(2,2,3,3,4,4,4-heptafluorobutylsulfonyloxymethyl)-2-methylpropyl] 2,2,3,3,4,4,4-heptafluorobutane-1-sulfonate?
The IUPAC name of [3-(2,2,3,3,4,4,4-heptafluorobutylsulfonyloxy)-2-(2,2,3,3,4,4,4-heptafluorobutylsulfonyloxymethyl)-2-methylpropyl] 2,2,3,3,4,4,4-heptafluorobutane-1-sulfonate (CID 21103020) is [3-(2,2,3,3,4,4,4-heptafluorobutylsulfonyloxy)-2-(2,2,3,3,4,4,4-heptafluorobutylsulfonyloxymethyl)-2-methylpropyl] 2,2,3,3,4,4,4-heptafluorobutane-1-sulfonate.
What is the SMILES notation for [3-(2,2,3,3,4,4,4-heptafluorobutylsulfonyloxy)-2-(2,2,3,3,4,4,4-heptafluorobutylsulfonyloxymethyl)-2-methylpropyl] 2,2,3,3,4,4,4-heptafluorobutane-1-sulfonate?
The canonical SMILES for [3-(2,2,3,3,4,4,4-heptafluorobutylsulfonyloxy)-2-(2,2,3,3,4,4,4-heptafluorobutylsulfonyloxymethyl)-2-methylpropyl] 2,2,3,3,4,4,4-heptafluorobutane-1-sulfonate is CC(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 [3-(2,2,3,3,4,4,4-heptafluorobutylsulfonyloxy)-2-(2,2,3,3,4,4,4-heptafluorobutylsulfonyloxymethyl)-2-methylpropyl] 2,2,3,3,4,4,4-heptafluorobutane-1-sulfonate?
The InChIKey is NFNUAJSXFYRVCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F21O9S3/c1-8(2-45-48(39,40)5-9(18,19)12(24,25)15(30,31)32,3-46-49(41,42)6-10(20,21)13(26,27)16(33,34)35)4-47-50(43,44)7-11(22,23)14(28,29)17(36,37)38/h2-7H2,1H3.
What are the key properties of [3-(2,2,3,3,4,4,4-heptafluorobutylsulfonyloxy)-2-(2,2,3,3,4,4,4-heptafluorobutylsulfonyloxymethyl)-2-methylpropyl] 2,2,3,3,4,4,4-heptafluorobutane-1-sulfonate?
[3-(2,2,3,3,4,4,4-heptafluorobutylsulfonyloxy)-2-(2,2,3,3,4,4,4-heptafluorobutylsulfonyloxymethyl)-2-methylpropyl] 2,2,3,3,4,4,4-heptafluorobutane-1-sulfonate has a molecular weight of 858.46 g/mol, XLogP of 5.53, 18 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2,2,3,3,4,4,4-heptafluorobutylsulfonyloxy)-2-(2,2,3,3,4,4,4-heptafluorobutylsulfonyloxymethyl)-2-methylpropyl] 2,2,3,3,4,4,4-heptafluorobutane-1-sulfonate is sourced from PubChem (CID 21103020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).