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

C24H23F27O9S3 — CID 21103030

IUPAC2,2-bis(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfonyloxymethyl)butyl 3,3,4,4,5,5,6,6,6-nonafluorohexane-1-sulfonate
SMILESCCC(COS(=O)(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)(COS(=O)(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)COS(=O)(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C24H23F27O9S3/c1-2-12(9-58-61(52,53)6-3-13(25,26)16(31,32)19(37,38)22(43,44)45,10-59-62(54,55)7-4-14(27,28)17(33,34)20(39,40)23(46,47)48)11-60-63(56,57)8-5-15(29,30)18(35,36)21(41,42)24(49,50)51/h2-11H2,1H3
InChIKeyJJQHNYUERRHCIV-UHFFFAOYSA-N
MW1064.59 g/mol
LogP9.00
Rot. Bonds25

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

2,2-bis(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfonyloxymethyl)butyl 3,3,4,4,5,5,6,6,6-nonafluorohexane-1-sulfonate (PubChem CID 21103030) has the molecular formula C24H23F27O9S3 and a molecular weight of 1064.59 g/mol. Its IUPAC name is 2,2-bis(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfonyloxymethyl)butyl 3,3,4,4,5,5,6,6,6-nonafluorohexane-1-sulfonate.

Molecular Properties

Compound Name2,2-bis(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfonyloxymethyl)butyl 3,3,4,4,5,5,6,6,6-nonafluorohexane-1-sulfonate
PubChem CID21103030
Molecular FormulaC24H23F27O9S3
Molecular Weight1064.59 g/mol
Exact Mass1064.01
IUPAC Name2,2-bis(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfonyloxymethyl)butyl 3,3,4,4,5,5,6,6,6-nonafluorohexane-1-sulfonate
SMILESCCC(COS(=O)(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)(COS(=O)(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)COS(=O)(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C24H23F27O9S3/c1-2-12(9-58-61(52,53)6-3-13(25,26)16(31,32)19(37,38)22(43,44)45,10-59-62(54,55)7-4-14(27,28)17(33,34)20(39,40)23(46,47)48)11-60-63(56,57)8-5-15(29,30)18(35,36)21(41,42)24(49,50)51/h2-11H2,1H3
InChIKeyJJQHNYUERRHCIV-UHFFFAOYSA-N
XLogP9.00
TPSA130.11 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds25
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001064.59
LogP ≤ 59.00
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 2,2-bis(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfonyloxymethyl)butyl 3,3,4,4,5,5,6,6,6-nonafluorohexane-1-sulfonate?
The IUPAC name of 2,2-bis(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfonyloxymethyl)butyl 3,3,4,4,5,5,6,6,6-nonafluorohexane-1-sulfonate (CID 21103030) is 2,2-bis(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfonyloxymethyl)butyl 3,3,4,4,5,5,6,6,6-nonafluorohexane-1-sulfonate.
What is the SMILES notation for 2,2-bis(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfonyloxymethyl)butyl 3,3,4,4,5,5,6,6,6-nonafluorohexane-1-sulfonate?
The canonical SMILES for 2,2-bis(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfonyloxymethyl)butyl 3,3,4,4,5,5,6,6,6-nonafluorohexane-1-sulfonate is CCC(COS(=O)(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)(COS(=O)(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)COS(=O)(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 2,2-bis(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfonyloxymethyl)butyl 3,3,4,4,5,5,6,6,6-nonafluorohexane-1-sulfonate?
The InChIKey is JJQHNYUERRHCIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F27O9S3/c1-2-12(9-58-61(52,53)6-3-13(25,26)16(31,32)19(37,38)22(43,44)45,10-59-62(54,55)7-4-14(27,28)17(33,34)20(39,40)23(46,47)48)11-60-63(56,57)8-5-15(29,30)18(35,36)21(41,42)24(49,50)51/h2-11H2,1H3.
What are the key properties of 2,2-bis(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfonyloxymethyl)butyl 3,3,4,4,5,5,6,6,6-nonafluorohexane-1-sulfonate?
2,2-bis(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfonyloxymethyl)butyl 3,3,4,4,5,5,6,6,6-nonafluorohexane-1-sulfonate has a molecular weight of 1064.59 g/mol, XLogP of 9.00, 25 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfonyloxymethyl)butyl 3,3,4,4,5,5,6,6,6-nonafluorohexane-1-sulfonate is sourced from PubChem (CID 21103030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).