3,4-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 21102727

IUPAC3,4-bis(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfonyloxy)butyl 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)OCCC(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/c23-11(24,14(29,30)17(35,36)20(41,42)43)2-6-59(50,51)56-5-1-10(58-61(54,55)8-4-13(27,28)16(33,34)19(39,40)22(47,48)49)9-57-60(52,53)7-3-12(25,26)15(31,32)18(37,38)21(44,45)46/h10H,1-9H2
InChIKeyNFKLATMDANKXBL-UHFFFAOYSA-N
MW1036.53 g/mol
LogP8.36
Rot. Bonds24

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

3,4-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 21102727) has the molecular formula C22H19F27O9S3 and a molecular weight of 1036.53 g/mol. Its IUPAC name is 3,4-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 Name3,4-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 CID21102727
Molecular FormulaC22H19F27O9S3
Molecular Weight1036.53 g/mol
Exact Mass1035.98
IUPAC Name3,4-bis(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfonyloxy)butyl 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)OCCC(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/c23-11(24,14(29,30)17(35,36)20(41,42)43)2-6-59(50,51)56-5-1-10(58-61(54,55)8-4-13(27,28)16(33,34)19(39,40)22(47,48)49)9-57-60(52,53)7-3-12(25,26)15(31,32)18(37,38)21(44,45)46/h10H,1-9H2
InChIKeyNFKLATMDANKXBL-UHFFFAOYSA-N
XLogP8.36
TPSA130.11 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds24
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 3,4-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 3,4-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 21102727) is 3,4-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 3,4-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 3,4-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 O=S(=O)(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCC(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 3,4-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 NFKLATMDANKXBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F27O9S3/c23-11(24,14(29,30)17(35,36)20(41,42)43)2-6-59(50,51)56-5-1-10(58-61(54,55)8-4-13(27,28)16(33,34)19(39,40)22(47,48)49)9-57-60(52,53)7-3-12(25,26)15(31,32)18(37,38)21(44,45)46/h10H,1-9H2.
What are the key properties of 3,4-bis(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfonyloxy)butyl 3,3,4,4,5,5,6,6,6-nonafluorohexane-1-sulfonate?
3,4-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, 24 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-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 21102727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).