2,3-bis(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfonyloxy)butyl 3,3,4,4,5,5,6,6,6-nonafluorohexane-1-sulfonate

C22H19F27O9S3 — CID 21102696

IUPAC2,3-bis(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfonyloxy)butyl 3,3,4,4,5,5,6,6,6-nonafluorohexane-1-sulfonate
SMILESCC(OS(=O)(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(COS(=O)(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OS(=O)(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C22H19F27O9S3/c1-9(57-60(52,53)6-3-12(25,26)15(31,32)18(37,38)21(44,45)46)10(58-61(54,55)7-4-13(27,28)16(33,34)19(39,40)22(47,48)49)8-56-59(50,51)5-2-11(23,24)14(29,30)17(35,36)20(41,42)43/h9-10H,2-8H2,1H3
InChIKeyVGEAHTPECJVVGD-UHFFFAOYSA-N
MW1036.53 g/mol
LogP8.36
Rot. Bonds23

About 2,3-bis(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfonyloxy)butyl 3,3,4,4,5,5,6,6,6-nonafluorohexane-1-sulfonate

2,3-bis(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfonyloxy)butyl 3,3,4,4,5,5,6,6,6-nonafluorohexane-1-sulfonate (PubChem CID 21102696) has the molecular formula C22H19F27O9S3 and a molecular weight of 1036.53 g/mol. Its IUPAC name is 2,3-bis(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfonyloxy)butyl 3,3,4,4,5,5,6,6,6-nonafluorohexane-1-sulfonate.

Molecular Properties

Compound Name2,3-bis(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfonyloxy)butyl 3,3,4,4,5,5,6,6,6-nonafluorohexane-1-sulfonate
PubChem CID21102696
Molecular FormulaC22H19F27O9S3
Molecular Weight1036.53 g/mol
Exact Mass1035.98
IUPAC Name2,3-bis(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfonyloxy)butyl 3,3,4,4,5,5,6,6,6-nonafluorohexane-1-sulfonate
SMILESCC(OS(=O)(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(COS(=O)(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OS(=O)(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C22H19F27O9S3/c1-9(57-60(52,53)6-3-12(25,26)15(31,32)18(37,38)21(44,45)46)10(58-61(54,55)7-4-13(27,28)16(33,34)19(39,40)22(47,48)49)8-56-59(50,51)5-2-11(23,24)14(29,30)17(35,36)20(41,42)43/h9-10H,2-8H2,1H3
InChIKeyVGEAHTPECJVVGD-UHFFFAOYSA-N
XLogP8.36
TPSA130.11 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds23
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001036.53
LogP ≤ 58.36
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(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfonyloxy)butyl 3,3,4,4,5,5,6,6,6-nonafluorohexane-1-sulfonate?
The IUPAC name of 2,3-bis(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfonyloxy)butyl 3,3,4,4,5,5,6,6,6-nonafluorohexane-1-sulfonate (CID 21102696) is 2,3-bis(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfonyloxy)butyl 3,3,4,4,5,5,6,6,6-nonafluorohexane-1-sulfonate.
What is the SMILES notation for 2,3-bis(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfonyloxy)butyl 3,3,4,4,5,5,6,6,6-nonafluorohexane-1-sulfonate?
The canonical SMILES for 2,3-bis(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfonyloxy)butyl 3,3,4,4,5,5,6,6,6-nonafluorohexane-1-sulfonate is CC(OS(=O)(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(COS(=O)(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OS(=O)(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 2,3-bis(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfonyloxy)butyl 3,3,4,4,5,5,6,6,6-nonafluorohexane-1-sulfonate?
The InChIKey is VGEAHTPECJVVGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F27O9S3/c1-9(57-60(52,53)6-3-12(25,26)15(31,32)18(37,38)21(44,45)46)10(58-61(54,55)7-4-13(27,28)16(33,34)19(39,40)22(47,48)49)8-56-59(50,51)5-2-11(23,24)14(29,30)17(35,36)20(41,42)43/h9-10H,2-8H2,1H3.
What are the key properties of 2,3-bis(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfonyloxy)butyl 3,3,4,4,5,5,6,6,6-nonafluorohexane-1-sulfonate?
2,3-bis(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfonyloxy)butyl 3,3,4,4,5,5,6,6,6-nonafluorohexane-1-sulfonate has a molecular weight of 1036.53 g/mol, XLogP of 8.36, 23 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfonyloxy)butyl 3,3,4,4,5,5,6,6,6-nonafluorohexane-1-sulfonate is sourced from PubChem (CID 21102696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).