2-methylpropyl 2-(4,4,5,5,6,6,7,7,7-nonafluoroheptylsulfanyl)propanoate

C14H19F9O2S — CID 87339857

IUPAC2-methylpropyl 2-(4,4,5,5,6,6,7,7,7-nonafluoroheptylsulfanyl)propanoate
SMILESCC(C)COC(=O)C(C)SCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C14H19F9O2S/c1-8(2)7-25-10(24)9(3)26-6-4-5-11(15,16)12(17,18)13(19,20)14(21,22)23/h8-9H,4-7H2,1-3H3
InChIKeyIQDVTXJWUSRQEB-UHFFFAOYSA-N
MW422.35 g/mol
LogP5.56
Rot. Bonds10

About 2-methylpropyl 2-(4,4,5,5,6,6,7,7,7-nonafluoroheptylsulfanyl)propanoate

2-methylpropyl 2-(4,4,5,5,6,6,7,7,7-nonafluoroheptylsulfanyl)propanoate (PubChem CID 87339857) has the molecular formula C14H19F9O2S and a molecular weight of 422.35 g/mol. Its IUPAC name is 2-methylpropyl 2-(4,4,5,5,6,6,7,7,7-nonafluoroheptylsulfanyl)propanoate.

Molecular Properties

Compound Name2-methylpropyl 2-(4,4,5,5,6,6,7,7,7-nonafluoroheptylsulfanyl)propanoate
PubChem CID87339857
Molecular FormulaC14H19F9O2S
Molecular Weight422.35 g/mol
Exact Mass422.10
IUPAC Name2-methylpropyl 2-(4,4,5,5,6,6,7,7,7-nonafluoroheptylsulfanyl)propanoate
SMILESCC(C)COC(=O)C(C)SCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C14H19F9O2S/c1-8(2)7-25-10(24)9(3)26-6-4-5-11(15,16)12(17,18)13(19,20)14(21,22)23/h8-9H,4-7H2,1-3H3
InChIKeyIQDVTXJWUSRQEB-UHFFFAOYSA-N
XLogP5.56
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.35
LogP ≤ 55.56
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'}

Analyze 2-methylpropyl 2-(4,4,5,5,6,6,7,7,7-nonafluoroheptylsulfanyl)propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 2-(4,4,5,5,6,6,7,7,7-nonafluoroheptylsulfanyl)propanoate?
The IUPAC name of 2-methylpropyl 2-(4,4,5,5,6,6,7,7,7-nonafluoroheptylsulfanyl)propanoate (CID 87339857) is 2-methylpropyl 2-(4,4,5,5,6,6,7,7,7-nonafluoroheptylsulfanyl)propanoate.
What is the SMILES notation for 2-methylpropyl 2-(4,4,5,5,6,6,7,7,7-nonafluoroheptylsulfanyl)propanoate?
The canonical SMILES for 2-methylpropyl 2-(4,4,5,5,6,6,7,7,7-nonafluoroheptylsulfanyl)propanoate is CC(C)COC(=O)C(C)SCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 2-methylpropyl 2-(4,4,5,5,6,6,7,7,7-nonafluoroheptylsulfanyl)propanoate?
The InChIKey is IQDVTXJWUSRQEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F9O2S/c1-8(2)7-25-10(24)9(3)26-6-4-5-11(15,16)12(17,18)13(19,20)14(21,22)23/h8-9H,4-7H2,1-3H3.
What are the key properties of 2-methylpropyl 2-(4,4,5,5,6,6,7,7,7-nonafluoroheptylsulfanyl)propanoate?
2-methylpropyl 2-(4,4,5,5,6,6,7,7,7-nonafluoroheptylsulfanyl)propanoate has a molecular weight of 422.35 g/mol, XLogP of 5.56, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 2-(4,4,5,5,6,6,7,7,7-nonafluoroheptylsulfanyl)propanoate is sourced from PubChem (CID 87339857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).