propan-2-yl 2-(3,3,4,4,4-pentafluorobutylsulfanyl)heptanoate

C14H23F5O2S — CID 87340103

IUPACpropan-2-yl 2-(3,3,4,4,4-pentafluorobutylsulfanyl)heptanoate
SMILESCCCCCC(SCCC(F)(F)C(F)(F)F)C(=O)OC(C)C
InChIInChI=1S/C14H23F5O2S/c1-4-5-6-7-11(12(20)21-10(2)3)22-9-8-13(15,16)14(17,18)19/h10-11H,4-9H2,1-3H3
InChIKeyGLLOEOICGCKKLJ-UHFFFAOYSA-N
MW350.39 g/mol
LogP5.21
Rot. Bonds10

About propan-2-yl 2-(3,3,4,4,4-pentafluorobutylsulfanyl)heptanoate

propan-2-yl 2-(3,3,4,4,4-pentafluorobutylsulfanyl)heptanoate (PubChem CID 87340103) has the molecular formula C14H23F5O2S and a molecular weight of 350.39 g/mol. Its IUPAC name is propan-2-yl 2-(3,3,4,4,4-pentafluorobutylsulfanyl)heptanoate.

Molecular Properties

Compound Namepropan-2-yl 2-(3,3,4,4,4-pentafluorobutylsulfanyl)heptanoate
PubChem CID87340103
Molecular FormulaC14H23F5O2S
Molecular Weight350.39 g/mol
Exact Mass350.13
IUPAC Namepropan-2-yl 2-(3,3,4,4,4-pentafluorobutylsulfanyl)heptanoate
SMILESCCCCCC(SCCC(F)(F)C(F)(F)F)C(=O)OC(C)C
InChIInChI=1S/C14H23F5O2S/c1-4-5-6-7-11(12(20)21-10(2)3)22-9-8-13(15,16)14(17,18)19/h10-11H,4-9H2,1-3H3
InChIKeyGLLOEOICGCKKLJ-UHFFFAOYSA-N
XLogP5.21
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.39
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-(3,3,4,4,4-pentafluorobutylsulfanyl)heptanoate?
The IUPAC name of propan-2-yl 2-(3,3,4,4,4-pentafluorobutylsulfanyl)heptanoate (CID 87340103) is propan-2-yl 2-(3,3,4,4,4-pentafluorobutylsulfanyl)heptanoate.
What is the SMILES notation for propan-2-yl 2-(3,3,4,4,4-pentafluorobutylsulfanyl)heptanoate?
The canonical SMILES for propan-2-yl 2-(3,3,4,4,4-pentafluorobutylsulfanyl)heptanoate is CCCCCC(SCCC(F)(F)C(F)(F)F)C(=O)OC(C)C.
What is the InChIKey of propan-2-yl 2-(3,3,4,4,4-pentafluorobutylsulfanyl)heptanoate?
The InChIKey is GLLOEOICGCKKLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23F5O2S/c1-4-5-6-7-11(12(20)21-10(2)3)22-9-8-13(15,16)14(17,18)19/h10-11H,4-9H2,1-3H3.
What are the key properties of propan-2-yl 2-(3,3,4,4,4-pentafluorobutylsulfanyl)heptanoate?
propan-2-yl 2-(3,3,4,4,4-pentafluorobutylsulfanyl)heptanoate has a molecular weight of 350.39 g/mol, XLogP of 5.21, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-(3,3,4,4,4-pentafluorobutylsulfanyl)heptanoate is sourced from PubChem (CID 87340103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).