propyl 2-(7,7,7-trifluoroheptylsulfanyl)heptanoate

C17H31F3O2S — CID 87339916

IUPACpropyl 2-(7,7,7-trifluoroheptylsulfanyl)heptanoate
SMILESCCCCCC(SCCCCCCC(F)(F)F)C(=O)OCCC
InChIInChI=1S/C17H31F3O2S/c1-3-5-8-11-15(16(21)22-13-4-2)23-14-10-7-6-9-12-17(18,19)20/h15H,3-14H2,1-2H3
InChIKeyHPTCJEVVRYFZBI-UHFFFAOYSA-N
MW356.49 g/mol
LogP6.13
Rot. Bonds14

About propyl 2-(7,7,7-trifluoroheptylsulfanyl)heptanoate

propyl 2-(7,7,7-trifluoroheptylsulfanyl)heptanoate (PubChem CID 87339916) has the molecular formula C17H31F3O2S and a molecular weight of 356.49 g/mol. Its IUPAC name is propyl 2-(7,7,7-trifluoroheptylsulfanyl)heptanoate.

Molecular Properties

Compound Namepropyl 2-(7,7,7-trifluoroheptylsulfanyl)heptanoate
PubChem CID87339916
Molecular FormulaC17H31F3O2S
Molecular Weight356.49 g/mol
Exact Mass356.20
IUPAC Namepropyl 2-(7,7,7-trifluoroheptylsulfanyl)heptanoate
SMILESCCCCCC(SCCCCCCC(F)(F)F)C(=O)OCCC
InChIInChI=1S/C17H31F3O2S/c1-3-5-8-11-15(16(21)22-13-4-2)23-14-10-7-6-9-12-17(18,19)20/h15H,3-14H2,1-2H3
InChIKeyHPTCJEVVRYFZBI-UHFFFAOYSA-N
XLogP6.13
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.49
LogP ≤ 56.13
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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Related Compounds

butyl 2-(7,7,7-trifluoroheptylsulfanyl)heptanoate
CID 87342113
ethyl 2-(6,6,6-trifluorohexylsulfanyl)hexanoate
CID 87339931
propyl 4-methyl-2-(7,7,7-trifluoroheptylsulfanyl)pentanoate
CID 87340124
propyl 2-(6-fluorohexylsulfanyl)heptanoate
CID 87340214
butyl 2-(4,4,4-trifluorobutylsulfanyl)hexanoate
CID 87341496
propyl 2-(4,4-difluorohexylsulfanyl)heptanoate
CID 87340814
ethyl 2-(4,4,4-trifluorobutylsulfanyl)hexanoate
CID 87342162
propan-2-yl 2-(5,5,5-trifluoropentylsulfanyl)hexanoate
CID 87342530
methyl 2-(7,7,7-trifluoroheptylsulfanyl)pentanoate
CID 87340963
butyl 2-(4,4-difluoropentylsulfanyl)heptanoate
CID 87342264
propyl 2-(4,4,5,5,5-pentafluoropentylsulfanyl)hexanoate
CID 87341851
propan-2-yl 2-(5,5,5-trifluoropentylsulfanyl)pentanoate
CID 87341125

Frequently Asked Questions

What is the IUPAC name of propyl 2-(7,7,7-trifluoroheptylsulfanyl)heptanoate?
The IUPAC name of propyl 2-(7,7,7-trifluoroheptylsulfanyl)heptanoate (CID 87339916) is propyl 2-(7,7,7-trifluoroheptylsulfanyl)heptanoate.
What is the SMILES notation for propyl 2-(7,7,7-trifluoroheptylsulfanyl)heptanoate?
The canonical SMILES for propyl 2-(7,7,7-trifluoroheptylsulfanyl)heptanoate is CCCCCC(SCCCCCCC(F)(F)F)C(=O)OCCC.
What is the InChIKey of propyl 2-(7,7,7-trifluoroheptylsulfanyl)heptanoate?
The InChIKey is HPTCJEVVRYFZBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31F3O2S/c1-3-5-8-11-15(16(21)22-13-4-2)23-14-10-7-6-9-12-17(18,19)20/h15H,3-14H2,1-2H3.
What are the key properties of propyl 2-(7,7,7-trifluoroheptylsulfanyl)heptanoate?
propyl 2-(7,7,7-trifluoroheptylsulfanyl)heptanoate has a molecular weight of 356.49 g/mol, XLogP of 6.13, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 2-(7,7,7-trifluoroheptylsulfanyl)heptanoate is sourced from PubChem (CID 87339916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).