3-(2,2,3,3,4,4,4-heptafluorobutylsulfonyloxy)propyl 2,2,3,3,4,4,4-heptafluorobutane-1-sulfonate

C11H10F14O6S2 — CID 21102778

IUPAC3-(2,2,3,3,4,4,4-heptafluorobutylsulfonyloxy)propyl 2,2,3,3,4,4,4-heptafluorobutane-1-sulfonate
SMILESO=S(=O)(CC(F)(F)C(F)(F)C(F)(F)F)OCCCOS(=O)(=O)CC(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C11H10F14O6S2/c12-6(13,8(16,17)10(20,21)22)4-32(26,27)30-2-1-3-31-33(28,29)5-7(14,15)9(18,19)11(23,24)25/h1-5H2
InChIKeyGZGUSQVUTNYPJH-UHFFFAOYSA-N
MW568.30 g/mol
LogP3.74
Rot. Bonds12

About 3-(2,2,3,3,4,4,4-heptafluorobutylsulfonyloxy)propyl 2,2,3,3,4,4,4-heptafluorobutane-1-sulfonate

3-(2,2,3,3,4,4,4-heptafluorobutylsulfonyloxy)propyl 2,2,3,3,4,4,4-heptafluorobutane-1-sulfonate (PubChem CID 21102778) has the molecular formula C11H10F14O6S2 and a molecular weight of 568.30 g/mol. Its IUPAC name is 3-(2,2,3,3,4,4,4-heptafluorobutylsulfonyloxy)propyl 2,2,3,3,4,4,4-heptafluorobutane-1-sulfonate.

Molecular Properties

Compound Name3-(2,2,3,3,4,4,4-heptafluorobutylsulfonyloxy)propyl 2,2,3,3,4,4,4-heptafluorobutane-1-sulfonate
PubChem CID21102778
Molecular FormulaC11H10F14O6S2
Molecular Weight568.30 g/mol
Exact Mass567.97
IUPAC Name3-(2,2,3,3,4,4,4-heptafluorobutylsulfonyloxy)propyl 2,2,3,3,4,4,4-heptafluorobutane-1-sulfonate
SMILESO=S(=O)(CC(F)(F)C(F)(F)C(F)(F)F)OCCCOS(=O)(=O)CC(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C11H10F14O6S2/c12-6(13,8(16,17)10(20,21)22)4-32(26,27)30-2-1-3-31-33(28,29)5-7(14,15)9(18,19)11(23,24)25/h1-5H2
InChIKeyGZGUSQVUTNYPJH-UHFFFAOYSA-N
XLogP3.74
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.30
LogP ≤ 53.74
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 3-(2,2,3,3,4,4,4-heptafluorobutylsulfonyloxy)propyl 2,2,3,3,4,4,4-heptafluorobutane-1-sulfonate?
The IUPAC name of 3-(2,2,3,3,4,4,4-heptafluorobutylsulfonyloxy)propyl 2,2,3,3,4,4,4-heptafluorobutane-1-sulfonate (CID 21102778) is 3-(2,2,3,3,4,4,4-heptafluorobutylsulfonyloxy)propyl 2,2,3,3,4,4,4-heptafluorobutane-1-sulfonate.
What is the SMILES notation for 3-(2,2,3,3,4,4,4-heptafluorobutylsulfonyloxy)propyl 2,2,3,3,4,4,4-heptafluorobutane-1-sulfonate?
The canonical SMILES for 3-(2,2,3,3,4,4,4-heptafluorobutylsulfonyloxy)propyl 2,2,3,3,4,4,4-heptafluorobutane-1-sulfonate is O=S(=O)(CC(F)(F)C(F)(F)C(F)(F)F)OCCCOS(=O)(=O)CC(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 3-(2,2,3,3,4,4,4-heptafluorobutylsulfonyloxy)propyl 2,2,3,3,4,4,4-heptafluorobutane-1-sulfonate?
The InChIKey is GZGUSQVUTNYPJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F14O6S2/c12-6(13,8(16,17)10(20,21)22)4-32(26,27)30-2-1-3-31-33(28,29)5-7(14,15)9(18,19)11(23,24)25/h1-5H2.
What are the key properties of 3-(2,2,3,3,4,4,4-heptafluorobutylsulfonyloxy)propyl 2,2,3,3,4,4,4-heptafluorobutane-1-sulfonate?
3-(2,2,3,3,4,4,4-heptafluorobutylsulfonyloxy)propyl 2,2,3,3,4,4,4-heptafluorobutane-1-sulfonate has a molecular weight of 568.30 g/mol, XLogP of 3.74, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2,3,3,4,4,4-heptafluorobutylsulfonyloxy)propyl 2,2,3,3,4,4,4-heptafluorobutane-1-sulfonate is sourced from PubChem (CID 21102778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).