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

C28H22F36O12S4 — CID 21102680

IUPAC2,3,4-tris(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)OCC(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/C28H22F36O12S4/c29-13(30,17(37,38)21(45,46)25(53,54)55)1-5-77(65,66)73-9-11(75-79(69,70)7-3-15(33,34)19(41,42)23(49,50)27(59,60)61)12(76-80(71,72)8-4-16(35,36)20(43,44)24(51,52)28(62,63)64)10-74-78(67,68)6-2-14(31,32)18(39,40)22(47,48)26(56,57)58/h11-12H,1-10H2
InChIKeyNMVYGFYJFZWFKB-UHFFFAOYSA-N
MW1362.67 g/mol
LogP10.54
Rot. Bonds31

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

2,3,4-tris(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 21102680) has the molecular formula C28H22F36O12S4 and a molecular weight of 1362.67 g/mol. Its IUPAC name is 2,3,4-tris(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 Name2,3,4-tris(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfonyloxy)butyl 3,3,4,4,5,5,6,6,6-nonafluorohexane-1-sulfonate
PubChem CID21102680
Molecular FormulaC28H22F36O12S4
Molecular Weight1362.67 g/mol
Exact Mass1361.94
IUPAC Name2,3,4-tris(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)OCC(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/C28H22F36O12S4/c29-13(30,17(37,38)21(45,46)25(53,54)55)1-5-77(65,66)73-9-11(75-79(69,70)7-3-15(33,34)19(41,42)23(49,50)27(59,60)61)12(76-80(71,72)8-4-16(35,36)20(43,44)24(51,52)28(62,63)64)10-74-78(67,68)6-2-14(31,32)18(39,40)22(47,48)26(56,57)58/h11-12H,1-10H2
InChIKeyNMVYGFYJFZWFKB-UHFFFAOYSA-N
XLogP10.54
TPSA173.48 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds31
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001362.67
LogP ≤ 510.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze 2,3,4-tris(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfonyloxy)butyl 3,3,4,4,5,5,6,6,6-nonafluorohexane-1-sulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,3,4-tris(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 2,3,4-tris(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfonyloxy)butyl 3,3,4,4,5,5,6,6,6-nonafluorohexane-1-sulfonate (CID 21102680) is 2,3,4-tris(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 2,3,4-tris(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 2,3,4-tris(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)OCC(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 2,3,4-tris(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 NMVYGFYJFZWFKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22F36O12S4/c29-13(30,17(37,38)21(45,46)25(53,54)55)1-5-77(65,66)73-9-11(75-79(69,70)7-3-15(33,34)19(41,42)23(49,50)27(59,60)61)12(76-80(71,72)8-4-16(35,36)20(43,44)24(51,52)28(62,63)64)10-74-78(67,68)6-2-14(31,32)18(39,40)22(47,48)26(56,57)58/h11-12H,1-10H2.
What are the key properties of 2,3,4-tris(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfonyloxy)butyl 3,3,4,4,5,5,6,6,6-nonafluorohexane-1-sulfonate?
2,3,4-tris(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 1362.67 g/mol, XLogP of 10.54, 31 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4-tris(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 21102680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).