[3-(2,2,3,3,4,4,4-heptafluorobutylsulfonyloxy)-2,2-bis(2,2,3,3,4,4,4-heptafluorobutylsulfonyloxymethyl)propyl] 2,2,3,3,4,4,4-heptafluorobutane-1-sulfonate

C21H16F28O12S4 — CID 21102962

IUPAC[3-(2,2,3,3,4,4,4-heptafluorobutylsulfonyloxy)-2,2-bis(2,2,3,3,4,4,4-heptafluorobutylsulfonyloxymethyl)propyl] 2,2,3,3,4,4,4-heptafluorobutane-1-sulfonate
SMILESO=S(=O)(CC(F)(F)C(F)(F)C(F)(F)F)OCC(COS(=O)(=O)CC(F)(F)C(F)(F)C(F)(F)F)(COS(=O)(=O)CC(F)(F)C(F)(F)C(F)(F)F)COS(=O)(=O)CC(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C21H16F28O12S4/c22-10(23,14(30,31)18(38,39)40)5-62(50,51)58-1-9(2-59-63(52,53)6-11(24,25)15(32,33)19(41,42)43,3-60-64(54,55)7-12(26,27)16(34,35)20(44,45)46)4-61-65(56,57)8-13(28,29)17(36,37)21(47,48)49/h1-8H2
InChIKeyJUCDIQULSMMTFA-UHFFFAOYSA-N
MW1120.56 g/mol
LogP6.69
Rot. Bonds24

About [3-(2,2,3,3,4,4,4-heptafluorobutylsulfonyloxy)-2,2-bis(2,2,3,3,4,4,4-heptafluorobutylsulfonyloxymethyl)propyl] 2,2,3,3,4,4,4-heptafluorobutane-1-sulfonate

[3-(2,2,3,3,4,4,4-heptafluorobutylsulfonyloxy)-2,2-bis(2,2,3,3,4,4,4-heptafluorobutylsulfonyloxymethyl)propyl] 2,2,3,3,4,4,4-heptafluorobutane-1-sulfonate (PubChem CID 21102962) has the molecular formula C21H16F28O12S4 and a molecular weight of 1120.56 g/mol. Its IUPAC name is [3-(2,2,3,3,4,4,4-heptafluorobutylsulfonyloxy)-2,2-bis(2,2,3,3,4,4,4-heptafluorobutylsulfonyloxymethyl)propyl] 2,2,3,3,4,4,4-heptafluorobutane-1-sulfonate.

Molecular Properties

Compound Name[3-(2,2,3,3,4,4,4-heptafluorobutylsulfonyloxy)-2,2-bis(2,2,3,3,4,4,4-heptafluorobutylsulfonyloxymethyl)propyl] 2,2,3,3,4,4,4-heptafluorobutane-1-sulfonate
PubChem CID21102962
Molecular FormulaC21H16F28O12S4
Molecular Weight1120.56 g/mol
Exact Mass1119.91
IUPAC Name[3-(2,2,3,3,4,4,4-heptafluorobutylsulfonyloxy)-2,2-bis(2,2,3,3,4,4,4-heptafluorobutylsulfonyloxymethyl)propyl] 2,2,3,3,4,4,4-heptafluorobutane-1-sulfonate
SMILESO=S(=O)(CC(F)(F)C(F)(F)C(F)(F)F)OCC(COS(=O)(=O)CC(F)(F)C(F)(F)C(F)(F)F)(COS(=O)(=O)CC(F)(F)C(F)(F)C(F)(F)F)COS(=O)(=O)CC(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C21H16F28O12S4/c22-10(23,14(30,31)18(38,39)40)5-62(50,51)58-1-9(2-59-63(52,53)6-11(24,25)15(32,33)19(41,42)43,3-60-64(54,55)7-12(26,27)16(34,35)20(44,45)46)4-61-65(56,57)8-13(28,29)17(36,37)21(47,48)49/h1-8H2
InChIKeyJUCDIQULSMMTFA-UHFFFAOYSA-N
XLogP6.69
TPSA173.48 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds24
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001120.56
LogP ≤ 56.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'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)-2,2-bis(2,2,3,3,4,4,4-heptafluorobutylsulfonyloxymethyl)propyl] 2,2,3,3,4,4,4-heptafluorobutane-1-sulfonate?
The IUPAC name of [3-(2,2,3,3,4,4,4-heptafluorobutylsulfonyloxy)-2,2-bis(2,2,3,3,4,4,4-heptafluorobutylsulfonyloxymethyl)propyl] 2,2,3,3,4,4,4-heptafluorobutane-1-sulfonate (CID 21102962) is [3-(2,2,3,3,4,4,4-heptafluorobutylsulfonyloxy)-2,2-bis(2,2,3,3,4,4,4-heptafluorobutylsulfonyloxymethyl)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)-2,2-bis(2,2,3,3,4,4,4-heptafluorobutylsulfonyloxymethyl)propyl] 2,2,3,3,4,4,4-heptafluorobutane-1-sulfonate?
The canonical SMILES for [3-(2,2,3,3,4,4,4-heptafluorobutylsulfonyloxy)-2,2-bis(2,2,3,3,4,4,4-heptafluorobutylsulfonyloxymethyl)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)OCC(COS(=O)(=O)CC(F)(F)C(F)(F)C(F)(F)F)(COS(=O)(=O)CC(F)(F)C(F)(F)C(F)(F)F)COS(=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)-2,2-bis(2,2,3,3,4,4,4-heptafluorobutylsulfonyloxymethyl)propyl] 2,2,3,3,4,4,4-heptafluorobutane-1-sulfonate?
The InChIKey is JUCDIQULSMMTFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F28O12S4/c22-10(23,14(30,31)18(38,39)40)5-62(50,51)58-1-9(2-59-63(52,53)6-11(24,25)15(32,33)19(41,42)43,3-60-64(54,55)7-12(26,27)16(34,35)20(44,45)46)4-61-65(56,57)8-13(28,29)17(36,37)21(47,48)49/h1-8H2.
What are the key properties of [3-(2,2,3,3,4,4,4-heptafluorobutylsulfonyloxy)-2,2-bis(2,2,3,3,4,4,4-heptafluorobutylsulfonyloxymethyl)propyl] 2,2,3,3,4,4,4-heptafluorobutane-1-sulfonate?
[3-(2,2,3,3,4,4,4-heptafluorobutylsulfonyloxy)-2,2-bis(2,2,3,3,4,4,4-heptafluorobutylsulfonyloxymethyl)propyl] 2,2,3,3,4,4,4-heptafluorobutane-1-sulfonate has a molecular weight of 1120.56 g/mol, XLogP of 6.69, 24 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2,2,3,3,4,4,4-heptafluorobutylsulfonyloxy)-2,2-bis(2,2,3,3,4,4,4-heptafluorobutylsulfonyloxymethyl)propyl] 2,2,3,3,4,4,4-heptafluorobutane-1-sulfonate is sourced from PubChem (CID 21102962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).