1,1,1-trifluoro-2-(1,1,1-trifluoroheptan-2-ylsulfonyl)heptane

C14H24F6O2S — CID 54364787

IUPAC1,1,1-trifluoro-2-(1,1,1-trifluoroheptan-2-ylsulfonyl)heptane
SMILESCCCCCC(C(F)(F)F)S(=O)(=O)C(CCCCC)C(F)(F)F
InChIInChI=1S/C14H24F6O2S/c1-3-5-7-9-11(13(15,16)17)23(21,22)12(14(18,19)20)10-8-6-4-2/h11-12H,3-10H2,1-2H3
InChIKeyUPALXPYDFVSUEL-UHFFFAOYSA-N
MW370.40 g/mol
LogP5.42
Rot. Bonds10

About 1,1,1-trifluoro-2-(1,1,1-trifluoroheptan-2-ylsulfonyl)heptane

1,1,1-trifluoro-2-(1,1,1-trifluoroheptan-2-ylsulfonyl)heptane (PubChem CID 54364787) has the molecular formula C14H24F6O2S and a molecular weight of 370.40 g/mol. Its IUPAC name is 1,1,1-trifluoro-2-(1,1,1-trifluoroheptan-2-ylsulfonyl)heptane.

Molecular Properties

Compound Name1,1,1-trifluoro-2-(1,1,1-trifluoroheptan-2-ylsulfonyl)heptane
PubChem CID54364787
Molecular FormulaC14H24F6O2S
Molecular Weight370.40 g/mol
Exact Mass370.14
IUPAC Name1,1,1-trifluoro-2-(1,1,1-trifluoroheptan-2-ylsulfonyl)heptane
SMILESCCCCCC(C(F)(F)F)S(=O)(=O)C(CCCCC)C(F)(F)F
InChIInChI=1S/C14H24F6O2S/c1-3-5-7-9-11(13(15,16)17)23(21,22)12(14(18,19)20)10-8-6-4-2/h11-12H,3-10H2,1-2H3
InChIKeyUPALXPYDFVSUEL-UHFFFAOYSA-N
XLogP5.42
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.40
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-2-(1,1,1-trifluoroheptan-2-ylsulfonyl)heptane?
The IUPAC name of 1,1,1-trifluoro-2-(1,1,1-trifluoroheptan-2-ylsulfonyl)heptane (CID 54364787) is 1,1,1-trifluoro-2-(1,1,1-trifluoroheptan-2-ylsulfonyl)heptane.
What is the SMILES notation for 1,1,1-trifluoro-2-(1,1,1-trifluoroheptan-2-ylsulfonyl)heptane?
The canonical SMILES for 1,1,1-trifluoro-2-(1,1,1-trifluoroheptan-2-ylsulfonyl)heptane is CCCCCC(C(F)(F)F)S(=O)(=O)C(CCCCC)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-2-(1,1,1-trifluoroheptan-2-ylsulfonyl)heptane?
The InChIKey is UPALXPYDFVSUEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24F6O2S/c1-3-5-7-9-11(13(15,16)17)23(21,22)12(14(18,19)20)10-8-6-4-2/h11-12H,3-10H2,1-2H3.
What are the key properties of 1,1,1-trifluoro-2-(1,1,1-trifluoroheptan-2-ylsulfonyl)heptane?
1,1,1-trifluoro-2-(1,1,1-trifluoroheptan-2-ylsulfonyl)heptane has a molecular weight of 370.40 g/mol, XLogP of 5.42, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-2-(1,1,1-trifluoroheptan-2-ylsulfonyl)heptane is sourced from PubChem (CID 54364787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).