butyl 2-(5,5,6,6,6-pentafluorohexylsulfanyl)heptanoate

C17H29F5O2S — CID 87339751

IUPACbutyl 2-(5,5,6,6,6-pentafluorohexylsulfanyl)heptanoate
SMILESCCCCCC(SCCCCC(F)(F)C(F)(F)F)C(=O)OCCCC
InChIInChI=1S/C17H29F5O2S/c1-3-5-7-10-14(15(23)24-12-6-4-2)25-13-9-8-11-16(18,19)17(20,21)22/h14H,3-13H2,1-2H3
InChIKeyVXFQPGJRTWMRDQ-UHFFFAOYSA-N
MW392.47 g/mol
LogP6.38
Rot. Bonds14

About butyl 2-(5,5,6,6,6-pentafluorohexylsulfanyl)heptanoate

butyl 2-(5,5,6,6,6-pentafluorohexylsulfanyl)heptanoate (PubChem CID 87339751) has the molecular formula C17H29F5O2S and a molecular weight of 392.47 g/mol. Its IUPAC name is butyl 2-(5,5,6,6,6-pentafluorohexylsulfanyl)heptanoate.

Molecular Properties

Compound Namebutyl 2-(5,5,6,6,6-pentafluorohexylsulfanyl)heptanoate
PubChem CID87339751
Molecular FormulaC17H29F5O2S
Molecular Weight392.47 g/mol
Exact Mass392.18
IUPAC Namebutyl 2-(5,5,6,6,6-pentafluorohexylsulfanyl)heptanoate
SMILESCCCCCC(SCCCCC(F)(F)C(F)(F)F)C(=O)OCCCC
InChIInChI=1S/C17H29F5O2S/c1-3-5-7-10-14(15(23)24-12-6-4-2)25-13-9-8-11-16(18,19)17(20,21)22/h14H,3-13H2,1-2H3
InChIKeyVXFQPGJRTWMRDQ-UHFFFAOYSA-N
XLogP6.38
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.47
LogP ≤ 56.38
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 butyl 2-(5,5,6,6,6-pentafluorohexylsulfanyl)heptanoate?
The IUPAC name of butyl 2-(5,5,6,6,6-pentafluorohexylsulfanyl)heptanoate (CID 87339751) is butyl 2-(5,5,6,6,6-pentafluorohexylsulfanyl)heptanoate.
What is the SMILES notation for butyl 2-(5,5,6,6,6-pentafluorohexylsulfanyl)heptanoate?
The canonical SMILES for butyl 2-(5,5,6,6,6-pentafluorohexylsulfanyl)heptanoate is CCCCCC(SCCCCC(F)(F)C(F)(F)F)C(=O)OCCCC.
What is the InChIKey of butyl 2-(5,5,6,6,6-pentafluorohexylsulfanyl)heptanoate?
The InChIKey is VXFQPGJRTWMRDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29F5O2S/c1-3-5-7-10-14(15(23)24-12-6-4-2)25-13-9-8-11-16(18,19)17(20,21)22/h14H,3-13H2,1-2H3.
What are the key properties of butyl 2-(5,5,6,6,6-pentafluorohexylsulfanyl)heptanoate?
butyl 2-(5,5,6,6,6-pentafluorohexylsulfanyl)heptanoate has a molecular weight of 392.47 g/mol, XLogP of 6.38, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-(5,5,6,6,6-pentafluorohexylsulfanyl)heptanoate is sourced from PubChem (CID 87339751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).