2-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)ethyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate

C10H4F18O6S2 — CID 13172602

IUPAC2-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)ethyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
SMILESO=S(=O)(OCCOS(=O)(=O)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)F
InChIInChI=1S/C10H4F18O6S2/c11-3(12,7(19,20)21)5(15,16)9(25,26)35(29,30)33-1-2-34-36(31,32)10(27,28)6(17,18)4(13,14)8(22,23)24/h1-2H2
InChIKeyBDECUGBELKMLSH-UHFFFAOYSA-N
MW626.23 g/mol
LogP4.53
Rot. Bonds11

About 2-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)ethyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate

2-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)ethyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (PubChem CID 13172602) has the molecular formula C10H4F18O6S2 and a molecular weight of 626.23 g/mol. Its IUPAC name is 2-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)ethyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate.

Molecular Properties

Compound Name2-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)ethyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
PubChem CID13172602
Molecular FormulaC10H4F18O6S2
Molecular Weight626.23 g/mol
Exact Mass625.92
IUPAC Name2-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)ethyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
SMILESO=S(=O)(OCCOS(=O)(=O)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)F
InChIInChI=1S/C10H4F18O6S2/c11-3(12,7(19,20)21)5(15,16)9(25,26)35(29,30)33-1-2-34-36(31,32)10(27,28)6(17,18)4(13,14)8(22,23)24/h1-2H2
InChIKeyBDECUGBELKMLSH-UHFFFAOYSA-N
XLogP4.53
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500626.23
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)ethyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The IUPAC name of 2-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)ethyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (CID 13172602) is 2-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)ethyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate.
What is the SMILES notation for 2-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)ethyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The canonical SMILES for 2-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)ethyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate is O=S(=O)(OCCOS(=O)(=O)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)F.
What is the InChIKey of 2-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)ethyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The InChIKey is BDECUGBELKMLSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H4F18O6S2/c11-3(12,7(19,20)21)5(15,16)9(25,26)35(29,30)33-1-2-34-36(31,32)10(27,28)6(17,18)4(13,14)8(22,23)24/h1-2H2.
What are the key properties of 2-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)ethyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
2-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)ethyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate has a molecular weight of 626.23 g/mol, XLogP of 4.53, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)ethyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate is sourced from PubChem (CID 13172602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).