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

C12H12F14O6S2 — CID 21102773

IUPAC3-(2,2,3,3,4,4,4-heptafluorobutylsulfonyloxy)butyl 2,2,3,3,4,4,4-heptafluorobutane-1-sulfonate
SMILESCC(CCOS(=O)(=O)CC(F)(F)C(F)(F)C(F)(F)F)OS(=O)(=O)CC(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C12H12F14O6S2/c1-6(32-34(29,30)5-8(15,16)10(19,20)12(24,25)26)2-3-31-33(27,28)4-7(13,14)9(17,18)11(21,22)23/h6H,2-5H2,1H3
InChIKeySWLGRCQXQDFWCV-UHFFFAOYSA-N
MW582.33 g/mol
LogP4.12
Rot. Bonds12

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

3-(2,2,3,3,4,4,4-heptafluorobutylsulfonyloxy)butyl 2,2,3,3,4,4,4-heptafluorobutane-1-sulfonate (PubChem CID 21102773) has the molecular formula C12H12F14O6S2 and a molecular weight of 582.33 g/mol. Its IUPAC name is 3-(2,2,3,3,4,4,4-heptafluorobutylsulfonyloxy)butyl 2,2,3,3,4,4,4-heptafluorobutane-1-sulfonate.

Molecular Properties

Compound Name3-(2,2,3,3,4,4,4-heptafluorobutylsulfonyloxy)butyl 2,2,3,3,4,4,4-heptafluorobutane-1-sulfonate
PubChem CID21102773
Molecular FormulaC12H12F14O6S2
Molecular Weight582.33 g/mol
Exact Mass581.99
IUPAC Name3-(2,2,3,3,4,4,4-heptafluorobutylsulfonyloxy)butyl 2,2,3,3,4,4,4-heptafluorobutane-1-sulfonate
SMILESCC(CCOS(=O)(=O)CC(F)(F)C(F)(F)C(F)(F)F)OS(=O)(=O)CC(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C12H12F14O6S2/c1-6(32-34(29,30)5-8(15,16)10(19,20)12(24,25)26)2-3-31-33(27,28)4-7(13,14)9(17,18)11(21,22)23/h6H,2-5H2,1H3
InChIKeySWLGRCQXQDFWCV-UHFFFAOYSA-N
XLogP4.12
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.33
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

CID 164027
CID 164027
CID 14143365
CID 14143365
CID 20811119
CID 20811119
CID 21102677
CID 21102677
CID 21102678
CID 21102678
CID 21102679
CID 21102679
CID 21102693
CID 21102693
CID 21102694
CID 21102694
CID 21102695
CID 21102695
CID 21102696
CID 21102696
CID 21102707
CID 21102707
CID 21102708
CID 21102708

Frequently Asked Questions

What is the IUPAC name of 3-(2,2,3,3,4,4,4-heptafluorobutylsulfonyloxy)butyl 2,2,3,3,4,4,4-heptafluorobutane-1-sulfonate?
The IUPAC name of 3-(2,2,3,3,4,4,4-heptafluorobutylsulfonyloxy)butyl 2,2,3,3,4,4,4-heptafluorobutane-1-sulfonate (CID 21102773) is 3-(2,2,3,3,4,4,4-heptafluorobutylsulfonyloxy)butyl 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)butyl 2,2,3,3,4,4,4-heptafluorobutane-1-sulfonate?
The canonical SMILES for 3-(2,2,3,3,4,4,4-heptafluorobutylsulfonyloxy)butyl 2,2,3,3,4,4,4-heptafluorobutane-1-sulfonate is CC(CCOS(=O)(=O)CC(F)(F)C(F)(F)C(F)(F)F)OS(=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)butyl 2,2,3,3,4,4,4-heptafluorobutane-1-sulfonate?
The InChIKey is SWLGRCQXQDFWCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F14O6S2/c1-6(32-34(29,30)5-8(15,16)10(19,20)12(24,25)26)2-3-31-33(27,28)4-7(13,14)9(17,18)11(21,22)23/h6H,2-5H2,1H3.
What are the key properties of 3-(2,2,3,3,4,4,4-heptafluorobutylsulfonyloxy)butyl 2,2,3,3,4,4,4-heptafluorobutane-1-sulfonate?
3-(2,2,3,3,4,4,4-heptafluorobutylsulfonyloxy)butyl 2,2,3,3,4,4,4-heptafluorobutane-1-sulfonate has a molecular weight of 582.33 g/mol, XLogP of 4.12, 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)butyl 2,2,3,3,4,4,4-heptafluorobutane-1-sulfonate is sourced from PubChem (CID 21102773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).