2-(1,1,1,2,3,3,3-heptafluoropropan-2-ylsulfonyloxy)propyl 1,1,1,2,3,3,3-heptafluoropropane-2-sulfonate

C9H6F14O6S2 — CID 87127968

IUPAC2-(1,1,1,2,3,3,3-heptafluoropropan-2-ylsulfonyloxy)propyl 1,1,1,2,3,3,3-heptafluoropropane-2-sulfonate
SMILESCC(COS(=O)(=O)C(F)(C(F)(F)F)C(F)(F)F)OS(=O)(=O)C(F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C9H6F14O6S2/c1-3(29-31(26,27)5(11,8(18,19)20)9(21,22)23)2-28-30(24,25)4(10,6(12,13)14)7(15,16)17/h3H,2H2,1H3
InChIKeyLDTOAUASMDSJBR-UHFFFAOYSA-N
MW540.25 g/mol
LogP3.65
Rot. Bonds7

About 2-(1,1,1,2,3,3,3-heptafluoropropan-2-ylsulfonyloxy)propyl 1,1,1,2,3,3,3-heptafluoropropane-2-sulfonate

2-(1,1,1,2,3,3,3-heptafluoropropan-2-ylsulfonyloxy)propyl 1,1,1,2,3,3,3-heptafluoropropane-2-sulfonate (PubChem CID 87127968) has the molecular formula C9H6F14O6S2 and a molecular weight of 540.25 g/mol. Its IUPAC name is 2-(1,1,1,2,3,3,3-heptafluoropropan-2-ylsulfonyloxy)propyl 1,1,1,2,3,3,3-heptafluoropropane-2-sulfonate.

Molecular Properties

Compound Name2-(1,1,1,2,3,3,3-heptafluoropropan-2-ylsulfonyloxy)propyl 1,1,1,2,3,3,3-heptafluoropropane-2-sulfonate
PubChem CID87127968
Molecular FormulaC9H6F14O6S2
Molecular Weight540.25 g/mol
Exact Mass539.94
IUPAC Name2-(1,1,1,2,3,3,3-heptafluoropropan-2-ylsulfonyloxy)propyl 1,1,1,2,3,3,3-heptafluoropropane-2-sulfonate
SMILESCC(COS(=O)(=O)C(F)(C(F)(F)F)C(F)(F)F)OS(=O)(=O)C(F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C9H6F14O6S2/c1-3(29-31(26,27)5(11,8(18,19)20)9(21,22)23)2-28-30(24,25)4(10,6(12,13)14)7(15,16)17/h3H,2H2,1H3
InChIKeyLDTOAUASMDSJBR-UHFFFAOYSA-N
XLogP3.65
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.25
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(1,1,1,2,3,3,3-heptafluoropropan-2-ylsulfonyloxy)propyl 1,1,1,2,3,3,3-heptafluoropropane-2-sulfonate?
The IUPAC name of 2-(1,1,1,2,3,3,3-heptafluoropropan-2-ylsulfonyloxy)propyl 1,1,1,2,3,3,3-heptafluoropropane-2-sulfonate (CID 87127968) is 2-(1,1,1,2,3,3,3-heptafluoropropan-2-ylsulfonyloxy)propyl 1,1,1,2,3,3,3-heptafluoropropane-2-sulfonate.
What is the SMILES notation for 2-(1,1,1,2,3,3,3-heptafluoropropan-2-ylsulfonyloxy)propyl 1,1,1,2,3,3,3-heptafluoropropane-2-sulfonate?
The canonical SMILES for 2-(1,1,1,2,3,3,3-heptafluoropropan-2-ylsulfonyloxy)propyl 1,1,1,2,3,3,3-heptafluoropropane-2-sulfonate is CC(COS(=O)(=O)C(F)(C(F)(F)F)C(F)(F)F)OS(=O)(=O)C(F)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 2-(1,1,1,2,3,3,3-heptafluoropropan-2-ylsulfonyloxy)propyl 1,1,1,2,3,3,3-heptafluoropropane-2-sulfonate?
The InChIKey is LDTOAUASMDSJBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6F14O6S2/c1-3(29-31(26,27)5(11,8(18,19)20)9(21,22)23)2-28-30(24,25)4(10,6(12,13)14)7(15,16)17/h3H,2H2,1H3.
What are the key properties of 2-(1,1,1,2,3,3,3-heptafluoropropan-2-ylsulfonyloxy)propyl 1,1,1,2,3,3,3-heptafluoropropane-2-sulfonate?
2-(1,1,1,2,3,3,3-heptafluoropropan-2-ylsulfonyloxy)propyl 1,1,1,2,3,3,3-heptafluoropropane-2-sulfonate has a molecular weight of 540.25 g/mol, XLogP of 3.65, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1,1,2,3,3,3-heptafluoropropan-2-ylsulfonyloxy)propyl 1,1,1,2,3,3,3-heptafluoropropane-2-sulfonate is sourced from PubChem (CID 87127968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).