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

C16H13F21O9S3 — CID 21102695

IUPAC2,3-bis(2,2,3,3,4,4,4-heptafluorobutylsulfonyloxy)butyl 2,2,3,3,4,4,4-heptafluorobutane-1-sulfonate
SMILESCC(OS(=O)(=O)CC(F)(F)C(F)(F)C(F)(F)F)C(COS(=O)(=O)CC(F)(F)C(F)(F)C(F)(F)F)OS(=O)(=O)CC(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C16H13F21O9S3/c1-6(45-48(40,41)4-9(19,20)12(25,26)15(32,33)34)7(46-49(42,43)5-10(21,22)13(27,28)16(35,36)37)2-44-47(38,39)3-8(17,18)11(23,24)14(29,30)31/h6-7H,2-5H2,1H3
InChIKeyNKMVIWJFFGOYHB-UHFFFAOYSA-N
MW844.43 g/mol
LogP5.28
Rot. Bonds17

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

2,3-bis(2,2,3,3,4,4,4-heptafluorobutylsulfonyloxy)butyl 2,2,3,3,4,4,4-heptafluorobutane-1-sulfonate (PubChem CID 21102695) has the molecular formula C16H13F21O9S3 and a molecular weight of 844.43 g/mol. Its IUPAC name is 2,3-bis(2,2,3,3,4,4,4-heptafluorobutylsulfonyloxy)butyl 2,2,3,3,4,4,4-heptafluorobutane-1-sulfonate.

Molecular Properties

Compound Name2,3-bis(2,2,3,3,4,4,4-heptafluorobutylsulfonyloxy)butyl 2,2,3,3,4,4,4-heptafluorobutane-1-sulfonate
PubChem CID21102695
Molecular FormulaC16H13F21O9S3
Molecular Weight844.43 g/mol
Exact Mass843.94
IUPAC Name2,3-bis(2,2,3,3,4,4,4-heptafluorobutylsulfonyloxy)butyl 2,2,3,3,4,4,4-heptafluorobutane-1-sulfonate
SMILESCC(OS(=O)(=O)CC(F)(F)C(F)(F)C(F)(F)F)C(COS(=O)(=O)CC(F)(F)C(F)(F)C(F)(F)F)OS(=O)(=O)CC(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C16H13F21O9S3/c1-6(45-48(40,41)4-9(19,20)12(25,26)15(32,33)34)7(46-49(42,43)5-10(21,22)13(27,28)16(35,36)37)2-44-47(38,39)3-8(17,18)11(23,24)14(29,30)31/h6-7H,2-5H2,1H3
InChIKeyNKMVIWJFFGOYHB-UHFFFAOYSA-N
XLogP5.28
TPSA130.11 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500844.43
LogP ≤ 55.28
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 2,3-bis(2,2,3,3,4,4,4-heptafluorobutylsulfonyloxy)butyl 2,2,3,3,4,4,4-heptafluorobutane-1-sulfonate?
The IUPAC name of 2,3-bis(2,2,3,3,4,4,4-heptafluorobutylsulfonyloxy)butyl 2,2,3,3,4,4,4-heptafluorobutane-1-sulfonate (CID 21102695) is 2,3-bis(2,2,3,3,4,4,4-heptafluorobutylsulfonyloxy)butyl 2,2,3,3,4,4,4-heptafluorobutane-1-sulfonate.
What is the SMILES notation for 2,3-bis(2,2,3,3,4,4,4-heptafluorobutylsulfonyloxy)butyl 2,2,3,3,4,4,4-heptafluorobutane-1-sulfonate?
The canonical SMILES for 2,3-bis(2,2,3,3,4,4,4-heptafluorobutylsulfonyloxy)butyl 2,2,3,3,4,4,4-heptafluorobutane-1-sulfonate is CC(OS(=O)(=O)CC(F)(F)C(F)(F)C(F)(F)F)C(COS(=O)(=O)CC(F)(F)C(F)(F)C(F)(F)F)OS(=O)(=O)CC(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 2,3-bis(2,2,3,3,4,4,4-heptafluorobutylsulfonyloxy)butyl 2,2,3,3,4,4,4-heptafluorobutane-1-sulfonate?
The InChIKey is NKMVIWJFFGOYHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F21O9S3/c1-6(45-48(40,41)4-9(19,20)12(25,26)15(32,33)34)7(46-49(42,43)5-10(21,22)13(27,28)16(35,36)37)2-44-47(38,39)3-8(17,18)11(23,24)14(29,30)31/h6-7H,2-5H2,1H3.
What are the key properties of 2,3-bis(2,2,3,3,4,4,4-heptafluorobutylsulfonyloxy)butyl 2,2,3,3,4,4,4-heptafluorobutane-1-sulfonate?
2,3-bis(2,2,3,3,4,4,4-heptafluorobutylsulfonyloxy)butyl 2,2,3,3,4,4,4-heptafluorobutane-1-sulfonate has a molecular weight of 844.43 g/mol, XLogP of 5.28, 17 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis(2,2,3,3,4,4,4-heptafluorobutylsulfonyloxy)butyl 2,2,3,3,4,4,4-heptafluorobutane-1-sulfonate is sourced from PubChem (CID 21102695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).