1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl 1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonate

C12F26O5S2 — CID 87205372

IUPAC1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl 1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonate
SMILESO=S(=O)(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C12F26O5S2/c13-1(14,5(21,22)9(29,30)31)3(17,18)7(25,26)11(35,36)44(39,40)43-45(41,42)12(37,38)8(27,28)4(19,20)2(15,16)6(23,24)10(32,33)34
InChIKeyVHQPMZJGKIGZSK-UHFFFAOYSA-N
MW782.21 g/mol
LogP7.06
Rot. Bonds12

About 1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl 1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonate

1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl 1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonate (PubChem CID 87205372) has the molecular formula C12F26O5S2 and a molecular weight of 782.21 g/mol. Its IUPAC name is 1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl 1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonate.

Molecular Properties

Compound Name1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl 1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonate
PubChem CID87205372
Molecular FormulaC12F26O5S2
Molecular Weight782.21 g/mol
Exact Mass781.88
IUPAC Name1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl 1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonate
SMILESO=S(=O)(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C12F26O5S2/c13-1(14,5(21,22)9(29,30)31)3(17,18)7(25,26)11(35,36)44(39,40)43-45(41,42)12(37,38)8(27,28)4(19,20)2(15,16)6(23,24)10(32,33)34
InChIKeyVHQPMZJGKIGZSK-UHFFFAOYSA-N
XLogP7.06
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500782.21
LogP ≤ 57.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl 1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl 1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonate?
The IUPAC name of 1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl 1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonate (CID 87205372) is 1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl 1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonate.
What is the SMILES notation for 1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl 1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonate?
The canonical SMILES for 1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl 1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonate is O=S(=O)(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl 1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonate?
The InChIKey is VHQPMZJGKIGZSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12F26O5S2/c13-1(14,5(21,22)9(29,30)31)3(17,18)7(25,26)11(35,36)44(39,40)43-45(41,42)12(37,38)8(27,28)4(19,20)2(15,16)6(23,24)10(32,33)34.
What are the key properties of 1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl 1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonate?
1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl 1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonate has a molecular weight of 782.21 g/mol, XLogP of 7.06, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl 1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonate is sourced from PubChem (CID 87205372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).