1,1,1,2,2,3,3-heptafluoro-3-[1,2,2-trifluoro-2-(2-propan-2-yloxyethylsulfonyl)ethoxy]propane

C10H12F10O4S — CID 139483925

IUPAC1,1,1,2,2,3,3-heptafluoro-3-[1,2,2-trifluoro-2-(2-propan-2-yloxyethylsulfonyl)ethoxy]propane
SMILESCC(C)OCCS(=O)(=O)C(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C10H12F10O4S/c1-5(2)23-3-4-25(21,22)7(12,13)6(11)24-10(19,20)8(14,15)9(16,17)18/h5-6H,3-4H2,1-2H3
InChIKeyNNMTUZHUNIBPJX-UHFFFAOYSA-N
MW418.25 g/mol
LogP3.52
Rot. Bonds9

About 1,1,1,2,2,3,3-heptafluoro-3-[1,2,2-trifluoro-2-(2-propan-2-yloxyethylsulfonyl)ethoxy]propane

1,1,1,2,2,3,3-heptafluoro-3-[1,2,2-trifluoro-2-(2-propan-2-yloxyethylsulfonyl)ethoxy]propane (PubChem CID 139483925) has the molecular formula C10H12F10O4S and a molecular weight of 418.25 g/mol. Its IUPAC name is 1,1,1,2,2,3,3-heptafluoro-3-[1,2,2-trifluoro-2-(2-propan-2-yloxyethylsulfonyl)ethoxy]propane.

Molecular Properties

Compound Name1,1,1,2,2,3,3-heptafluoro-3-[1,2,2-trifluoro-2-(2-propan-2-yloxyethylsulfonyl)ethoxy]propane
PubChem CID139483925
Molecular FormulaC10H12F10O4S
Molecular Weight418.25 g/mol
Exact Mass418.03
IUPAC Name1,1,1,2,2,3,3-heptafluoro-3-[1,2,2-trifluoro-2-(2-propan-2-yloxyethylsulfonyl)ethoxy]propane
SMILESCC(C)OCCS(=O)(=O)C(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C10H12F10O4S/c1-5(2)23-3-4-25(21,22)7(12,13)6(11)24-10(19,20)8(14,15)9(16,17)18/h5-6H,3-4H2,1-2H3
InChIKeyNNMTUZHUNIBPJX-UHFFFAOYSA-N
XLogP3.52
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.25
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,1,1,2,2,3,3-heptafluoro-3-[1,2,2-trifluoro-2-(2-propan-2-yloxyethylsulfonyl)ethoxy]propane?
The IUPAC name of 1,1,1,2,2,3,3-heptafluoro-3-[1,2,2-trifluoro-2-(2-propan-2-yloxyethylsulfonyl)ethoxy]propane (CID 139483925) is 1,1,1,2,2,3,3-heptafluoro-3-[1,2,2-trifluoro-2-(2-propan-2-yloxyethylsulfonyl)ethoxy]propane.
What is the SMILES notation for 1,1,1,2,2,3,3-heptafluoro-3-[1,2,2-trifluoro-2-(2-propan-2-yloxyethylsulfonyl)ethoxy]propane?
The canonical SMILES for 1,1,1,2,2,3,3-heptafluoro-3-[1,2,2-trifluoro-2-(2-propan-2-yloxyethylsulfonyl)ethoxy]propane is CC(C)OCCS(=O)(=O)C(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 1,1,1,2,2,3,3-heptafluoro-3-[1,2,2-trifluoro-2-(2-propan-2-yloxyethylsulfonyl)ethoxy]propane?
The InChIKey is NNMTUZHUNIBPJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F10O4S/c1-5(2)23-3-4-25(21,22)7(12,13)6(11)24-10(19,20)8(14,15)9(16,17)18/h5-6H,3-4H2,1-2H3.
What are the key properties of 1,1,1,2,2,3,3-heptafluoro-3-[1,2,2-trifluoro-2-(2-propan-2-yloxyethylsulfonyl)ethoxy]propane?
1,1,1,2,2,3,3-heptafluoro-3-[1,2,2-trifluoro-2-(2-propan-2-yloxyethylsulfonyl)ethoxy]propane has a molecular weight of 418.25 g/mol, XLogP of 3.52, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,2,2,3,3-heptafluoro-3-[1,2,2-trifluoro-2-(2-propan-2-yloxyethylsulfonyl)ethoxy]propane is sourced from PubChem (CID 139483925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).