3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfonyl 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctane-1-sulfonate

C16H8F26O5S2 — CID 19961258

IUPAC3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfonyl 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctane-1-sulfonate
SMILESO=S(=O)(CCC(F)(F)C(F)(F)C(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)C(F)(F)C(F)(F)F
InChIInChI=1S/C16H8F26O5S2/c17-5(18,7(21,22)9(25,26)11(29,30)13(33,34)15(37,38)39)1-3-48(43,44)47-49(45,46)4-2-6(19,20)8(23,24)10(27,28)12(31,32)14(35,36)16(40,41)42/h1-4H2
InChIKeyFLCBWTWLGNRPFK-UHFFFAOYSA-N
MW838.32 g/mol
LogP7.92
Rot. Bonds16

About 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfonyl 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctane-1-sulfonate

3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfonyl 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctane-1-sulfonate (PubChem CID 19961258) has the molecular formula C16H8F26O5S2 and a molecular weight of 838.32 g/mol. Its IUPAC name is 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfonyl 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctane-1-sulfonate.

Molecular Properties

Compound Name3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfonyl 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctane-1-sulfonate
PubChem CID19961258
Molecular FormulaC16H8F26O5S2
Molecular Weight838.32 g/mol
Exact Mass837.94
IUPAC Name3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfonyl 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctane-1-sulfonate
SMILESO=S(=O)(CCC(F)(F)C(F)(F)C(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)C(F)(F)C(F)(F)F
InChIInChI=1S/C16H8F26O5S2/c17-5(18,7(21,22)9(25,26)11(29,30)13(33,34)15(37,38)39)1-3-48(43,44)47-49(45,46)4-2-6(19,20)8(23,24)10(27,28)12(31,32)14(35,36)16(40,41)42/h1-4H2
InChIKeyFLCBWTWLGNRPFK-UHFFFAOYSA-N
XLogP7.92
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500838.32
LogP ≤ 57.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfonyl 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctane-1-sulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfonyl 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctane-1-sulfonate?
The IUPAC name of 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfonyl 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctane-1-sulfonate (CID 19961258) is 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfonyl 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctane-1-sulfonate.
What is the SMILES notation for 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfonyl 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctane-1-sulfonate?
The canonical SMILES for 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfonyl 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctane-1-sulfonate is O=S(=O)(CCC(F)(F)C(F)(F)C(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)C(F)(F)C(F)(F)F.
What is the InChIKey of 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfonyl 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctane-1-sulfonate?
The InChIKey is FLCBWTWLGNRPFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H8F26O5S2/c17-5(18,7(21,22)9(25,26)11(29,30)13(33,34)15(37,38)39)1-3-48(43,44)47-49(45,46)4-2-6(19,20)8(23,24)10(27,28)12(31,32)14(35,36)16(40,41)42/h1-4H2.
What are the key properties of 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfonyl 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctane-1-sulfonate?
3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfonyl 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctane-1-sulfonate has a molecular weight of 838.32 g/mol, XLogP of 7.92, 16 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfonyl 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctane-1-sulfonate is sourced from PubChem (CID 19961258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).