propan-2-yl 2-(6,6-difluorohexylsulfanyl)heptanoate

C16H30F2O2S — CID 87339925

IUPACpropan-2-yl 2-(6,6-difluorohexylsulfanyl)heptanoate
SMILESCCCCCC(SCCCCCC(F)F)C(=O)OC(C)C
InChIInChI=1S/C16H30F2O2S/c1-4-5-7-10-14(16(19)20-13(2)3)21-12-9-6-8-11-15(17)18/h13-15H,4-12H2,1-3H3
InChIKeyUKGFLJMPPOOLMT-UHFFFAOYSA-N
MW324.48 g/mol
LogP5.45
Rot. Bonds13

About propan-2-yl 2-(6,6-difluorohexylsulfanyl)heptanoate

propan-2-yl 2-(6,6-difluorohexylsulfanyl)heptanoate (PubChem CID 87339925) has the molecular formula C16H30F2O2S and a molecular weight of 324.48 g/mol. Its IUPAC name is propan-2-yl 2-(6,6-difluorohexylsulfanyl)heptanoate.

Molecular Properties

Compound Namepropan-2-yl 2-(6,6-difluorohexylsulfanyl)heptanoate
PubChem CID87339925
Molecular FormulaC16H30F2O2S
Molecular Weight324.48 g/mol
Exact Mass324.19
IUPAC Namepropan-2-yl 2-(6,6-difluorohexylsulfanyl)heptanoate
SMILESCCCCCC(SCCCCCC(F)F)C(=O)OC(C)C
InChIInChI=1S/C16H30F2O2S/c1-4-5-7-10-14(16(19)20-13(2)3)21-12-9-6-8-11-15(17)18/h13-15H,4-12H2,1-3H3
InChIKeyUKGFLJMPPOOLMT-UHFFFAOYSA-N
XLogP5.45
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.48
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 propan-2-yl 2-(6,6-difluorohexylsulfanyl)heptanoate?
The IUPAC name of propan-2-yl 2-(6,6-difluorohexylsulfanyl)heptanoate (CID 87339925) is propan-2-yl 2-(6,6-difluorohexylsulfanyl)heptanoate.
What is the SMILES notation for propan-2-yl 2-(6,6-difluorohexylsulfanyl)heptanoate?
The canonical SMILES for propan-2-yl 2-(6,6-difluorohexylsulfanyl)heptanoate is CCCCCC(SCCCCCC(F)F)C(=O)OC(C)C.
What is the InChIKey of propan-2-yl 2-(6,6-difluorohexylsulfanyl)heptanoate?
The InChIKey is UKGFLJMPPOOLMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30F2O2S/c1-4-5-7-10-14(16(19)20-13(2)3)21-12-9-6-8-11-15(17)18/h13-15H,4-12H2,1-3H3.
What are the key properties of propan-2-yl 2-(6,6-difluorohexylsulfanyl)heptanoate?
propan-2-yl 2-(6,6-difluorohexylsulfanyl)heptanoate has a molecular weight of 324.48 g/mol, XLogP of 5.45, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-(6,6-difluorohexylsulfanyl)heptanoate is sourced from PubChem (CID 87339925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).