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

C21H17F27O9S3 — CID 21102710

IUPAC2,3-bis(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfonyloxy)propyl 3,3,4,4,5,5,6,6,6-nonafluorohexane-1-sulfonate
SMILESO=S(=O)(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCC(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/C21H17F27O9S3/c22-10(23,13(28,29)16(34,35)19(40,41)42)1-4-58(49,50)55-7-9(57-60(53,54)6-3-12(26,27)15(32,33)18(38,39)21(46,47)48)8-56-59(51,52)5-2-11(24,25)14(30,31)17(36,37)20(43,44)45/h9H,1-8H2
InChIKeyLAMPXLJRCOISEZ-UHFFFAOYSA-N
MW1022.50 g/mol
LogP7.97
Rot. Bonds23

About 2,3-bis(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfonyloxy)propyl 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)propyl 3,3,4,4,5,5,6,6,6-nonafluorohexane-1-sulfonate (PubChem CID 21102710) has the molecular formula C21H17F27O9S3 and a molecular weight of 1022.50 g/mol. Its IUPAC name is 2,3-bis(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfonyloxy)propyl 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)propyl 3,3,4,4,5,5,6,6,6-nonafluorohexane-1-sulfonate
PubChem CID21102710
Molecular FormulaC21H17F27O9S3
Molecular Weight1022.50 g/mol
Exact Mass1021.96
IUPAC Name2,3-bis(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfonyloxy)propyl 3,3,4,4,5,5,6,6,6-nonafluorohexane-1-sulfonate
SMILESO=S(=O)(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCC(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/C21H17F27O9S3/c22-10(23,13(28,29)16(34,35)19(40,41)42)1-4-58(49,50)55-7-9(57-60(53,54)6-3-12(26,27)15(32,33)18(38,39)21(46,47)48)8-56-59(51,52)5-2-11(24,25)14(30,31)17(36,37)20(43,44)45/h9H,1-8H2
InChIKeyLAMPXLJRCOISEZ-UHFFFAOYSA-N
XLogP7.97
TPSA130.11 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds23
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001022.50
LogP ≤ 57.97
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)propyl 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)propyl 3,3,4,4,5,5,6,6,6-nonafluorohexane-1-sulfonate (CID 21102710) is 2,3-bis(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfonyloxy)propyl 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)propyl 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)propyl 3,3,4,4,5,5,6,6,6-nonafluorohexane-1-sulfonate is O=S(=O)(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCC(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)propyl 3,3,4,4,5,5,6,6,6-nonafluorohexane-1-sulfonate?
The InChIKey is LAMPXLJRCOISEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F27O9S3/c22-10(23,13(28,29)16(34,35)19(40,41)42)1-4-58(49,50)55-7-9(57-60(53,54)6-3-12(26,27)15(32,33)18(38,39)21(46,47)48)8-56-59(51,52)5-2-11(24,25)14(30,31)17(36,37)20(43,44)45/h9H,1-8H2.
What are the key properties of 2,3-bis(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfonyloxy)propyl 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)propyl 3,3,4,4,5,5,6,6,6-nonafluorohexane-1-sulfonate has a molecular weight of 1022.50 g/mol, XLogP of 7.97, 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)propyl 3,3,4,4,5,5,6,6,6-nonafluorohexane-1-sulfonate is sourced from PubChem (CID 21102710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).