propan-2-yl 2-(5,5-difluoroheptylsulfanyl)heptanoate

C17H32F2O2S — CID 87339987

IUPACpropan-2-yl 2-(5,5-difluoroheptylsulfanyl)heptanoate
SMILESCCCCCC(SCCCCC(F)(F)CC)C(=O)OC(C)C
InChIInChI=1S/C17H32F2O2S/c1-5-7-8-11-15(16(20)21-14(3)4)22-13-10-9-12-17(18,19)6-2/h14-15H,5-13H2,1-4H3
InChIKeySBZGZMDACNTGAU-UHFFFAOYSA-N
MW338.50 g/mol
LogP5.84
Rot. Bonds13

About propan-2-yl 2-(5,5-difluoroheptylsulfanyl)heptanoate

propan-2-yl 2-(5,5-difluoroheptylsulfanyl)heptanoate (PubChem CID 87339987) has the molecular formula C17H32F2O2S and a molecular weight of 338.50 g/mol. Its IUPAC name is propan-2-yl 2-(5,5-difluoroheptylsulfanyl)heptanoate.

Molecular Properties

Compound Namepropan-2-yl 2-(5,5-difluoroheptylsulfanyl)heptanoate
PubChem CID87339987
Molecular FormulaC17H32F2O2S
Molecular Weight338.50 g/mol
Exact Mass338.21
IUPAC Namepropan-2-yl 2-(5,5-difluoroheptylsulfanyl)heptanoate
SMILESCCCCCC(SCCCCC(F)(F)CC)C(=O)OC(C)C
InChIInChI=1S/C17H32F2O2S/c1-5-7-8-11-15(16(20)21-14(3)4)22-13-10-9-12-17(18,19)6-2/h14-15H,5-13H2,1-4H3
InChIKeySBZGZMDACNTGAU-UHFFFAOYSA-N
XLogP5.84
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.50
LogP ≤ 55.84
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-(5,5-difluoroheptylsulfanyl)heptanoate?
The IUPAC name of propan-2-yl 2-(5,5-difluoroheptylsulfanyl)heptanoate (CID 87339987) is propan-2-yl 2-(5,5-difluoroheptylsulfanyl)heptanoate.
What is the SMILES notation for propan-2-yl 2-(5,5-difluoroheptylsulfanyl)heptanoate?
The canonical SMILES for propan-2-yl 2-(5,5-difluoroheptylsulfanyl)heptanoate is CCCCCC(SCCCCC(F)(F)CC)C(=O)OC(C)C.
What is the InChIKey of propan-2-yl 2-(5,5-difluoroheptylsulfanyl)heptanoate?
The InChIKey is SBZGZMDACNTGAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32F2O2S/c1-5-7-8-11-15(16(20)21-14(3)4)22-13-10-9-12-17(18,19)6-2/h14-15H,5-13H2,1-4H3.
What are the key properties of propan-2-yl 2-(5,5-difluoroheptylsulfanyl)heptanoate?
propan-2-yl 2-(5,5-difluoroheptylsulfanyl)heptanoate has a molecular weight of 338.50 g/mol, XLogP of 5.84, 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-(5,5-difluoroheptylsulfanyl)heptanoate is sourced from PubChem (CID 87339987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).