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

C16H13F21O9S3 — CID 21102726

IUPAC3,4-bis(2,2,3,3,4,4,4-heptafluorobutylsulfonyloxy)butyl 2,2,3,3,4,4,4-heptafluorobutane-1-sulfonate
SMILESO=S(=O)(CC(F)(F)C(F)(F)C(F)(F)F)OCCC(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/c17-8(18,11(23,24)14(29,30)31)4-47(38,39)44-2-1-7(46-49(42,43)6-10(21,22)13(27,28)16(35,36)37)3-45-48(40,41)5-9(19,20)12(25,26)15(32,33)34/h7H,1-6H2
InChIKeyAOKUJJZKAUSSIM-UHFFFAOYSA-N
MW844.43 g/mol
LogP5.28
Rot. Bonds18

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

3,4-bis(2,2,3,3,4,4,4-heptafluorobutylsulfonyloxy)butyl 2,2,3,3,4,4,4-heptafluorobutane-1-sulfonate (PubChem CID 21102726) has the molecular formula C16H13F21O9S3 and a molecular weight of 844.43 g/mol. Its IUPAC name is 3,4-bis(2,2,3,3,4,4,4-heptafluorobutylsulfonyloxy)butyl 2,2,3,3,4,4,4-heptafluorobutane-1-sulfonate.

Molecular Properties

Compound Name3,4-bis(2,2,3,3,4,4,4-heptafluorobutylsulfonyloxy)butyl 2,2,3,3,4,4,4-heptafluorobutane-1-sulfonate
PubChem CID21102726
Molecular FormulaC16H13F21O9S3
Molecular Weight844.43 g/mol
Exact Mass843.94
IUPAC Name3,4-bis(2,2,3,3,4,4,4-heptafluorobutylsulfonyloxy)butyl 2,2,3,3,4,4,4-heptafluorobutane-1-sulfonate
SMILESO=S(=O)(CC(F)(F)C(F)(F)C(F)(F)F)OCCC(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/c17-8(18,11(23,24)14(29,30)31)4-47(38,39)44-2-1-7(46-49(42,43)6-10(21,22)13(27,28)16(35,36)37)3-45-48(40,41)5-9(19,20)12(25,26)15(32,33)34/h7H,1-6H2
InChIKeyAOKUJJZKAUSSIM-UHFFFAOYSA-N
XLogP5.28
TPSA130.11 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds18
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 3,4-bis(2,2,3,3,4,4,4-heptafluorobutylsulfonyloxy)butyl 2,2,3,3,4,4,4-heptafluorobutane-1-sulfonate?
The IUPAC name of 3,4-bis(2,2,3,3,4,4,4-heptafluorobutylsulfonyloxy)butyl 2,2,3,3,4,4,4-heptafluorobutane-1-sulfonate (CID 21102726) is 3,4-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 3,4-bis(2,2,3,3,4,4,4-heptafluorobutylsulfonyloxy)butyl 2,2,3,3,4,4,4-heptafluorobutane-1-sulfonate?
The canonical SMILES for 3,4-bis(2,2,3,3,4,4,4-heptafluorobutylsulfonyloxy)butyl 2,2,3,3,4,4,4-heptafluorobutane-1-sulfonate is O=S(=O)(CC(F)(F)C(F)(F)C(F)(F)F)OCCC(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 3,4-bis(2,2,3,3,4,4,4-heptafluorobutylsulfonyloxy)butyl 2,2,3,3,4,4,4-heptafluorobutane-1-sulfonate?
The InChIKey is AOKUJJZKAUSSIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F21O9S3/c17-8(18,11(23,24)14(29,30)31)4-47(38,39)44-2-1-7(46-49(42,43)6-10(21,22)13(27,28)16(35,36)37)3-45-48(40,41)5-9(19,20)12(25,26)15(32,33)34/h7H,1-6H2.
What are the key properties of 3,4-bis(2,2,3,3,4,4,4-heptafluorobutylsulfonyloxy)butyl 2,2,3,3,4,4,4-heptafluorobutane-1-sulfonate?
3,4-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, 18 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-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 21102726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).