1-[2-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)propylsulfanyl]propan-2-yl 2,2,3,3,4,4,4-heptafluorobutanoate

C14H12F14O4S — CID 136664379

IUPAC1-[2-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)propylsulfanyl]propan-2-yl 2,2,3,3,4,4,4-heptafluorobutanoate
SMILESCC(CSCC(C)OC(=O)C(F)(F)C(F)(F)C(F)(F)F)OC(=O)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C14H12F14O4S/c1-5(31-7(29)9(15,16)11(19,20)13(23,24)25)3-33-4-6(2)32-8(30)10(17,18)12(21,22)14(26,27)28/h5-6H,3-4H2,1-2H3
InChIKeyDESAJVQIZYMIKV-UHFFFAOYSA-N
MW542.29 g/mol
LogP5.25
Rot. Bonds10

About 1-[2-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)propylsulfanyl]propan-2-yl 2,2,3,3,4,4,4-heptafluorobutanoate

1-[2-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)propylsulfanyl]propan-2-yl 2,2,3,3,4,4,4-heptafluorobutanoate (PubChem CID 136664379) has the molecular formula C14H12F14O4S and a molecular weight of 542.29 g/mol. Its IUPAC name is 1-[2-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)propylsulfanyl]propan-2-yl 2,2,3,3,4,4,4-heptafluorobutanoate.

Molecular Properties

Compound Name1-[2-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)propylsulfanyl]propan-2-yl 2,2,3,3,4,4,4-heptafluorobutanoate
PubChem CID136664379
Molecular FormulaC14H12F14O4S
Molecular Weight542.29 g/mol
Exact Mass542.02
IUPAC Name1-[2-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)propylsulfanyl]propan-2-yl 2,2,3,3,4,4,4-heptafluorobutanoate
SMILESCC(CSCC(C)OC(=O)C(F)(F)C(F)(F)C(F)(F)F)OC(=O)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C14H12F14O4S/c1-5(31-7(29)9(15,16)11(19,20)13(23,24)25)3-33-4-6(2)32-8(30)10(17,18)12(21,22)14(26,27)28/h5-6H,3-4H2,1-2H3
InChIKeyDESAJVQIZYMIKV-UHFFFAOYSA-N
XLogP5.25
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.29
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-[2-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)propylsulfanyl]propan-2-yl 2,2,3,3,4,4,4-heptafluorobutanoate?
The IUPAC name of 1-[2-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)propylsulfanyl]propan-2-yl 2,2,3,3,4,4,4-heptafluorobutanoate (CID 136664379) is 1-[2-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)propylsulfanyl]propan-2-yl 2,2,3,3,4,4,4-heptafluorobutanoate.
What is the SMILES notation for 1-[2-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)propylsulfanyl]propan-2-yl 2,2,3,3,4,4,4-heptafluorobutanoate?
The canonical SMILES for 1-[2-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)propylsulfanyl]propan-2-yl 2,2,3,3,4,4,4-heptafluorobutanoate is CC(CSCC(C)OC(=O)C(F)(F)C(F)(F)C(F)(F)F)OC(=O)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 1-[2-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)propylsulfanyl]propan-2-yl 2,2,3,3,4,4,4-heptafluorobutanoate?
The InChIKey is DESAJVQIZYMIKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F14O4S/c1-5(31-7(29)9(15,16)11(19,20)13(23,24)25)3-33-4-6(2)32-8(30)10(17,18)12(21,22)14(26,27)28/h5-6H,3-4H2,1-2H3.
What are the key properties of 1-[2-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)propylsulfanyl]propan-2-yl 2,2,3,3,4,4,4-heptafluorobutanoate?
1-[2-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)propylsulfanyl]propan-2-yl 2,2,3,3,4,4,4-heptafluorobutanoate has a molecular weight of 542.29 g/mol, XLogP of 5.25, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)propylsulfanyl]propan-2-yl 2,2,3,3,4,4,4-heptafluorobutanoate is sourced from PubChem (CID 136664379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).