propan-2-yl 2-(7-fluoroheptylsulfanyl)heptanoate

C17H33FO2S — CID 87340301

IUPACpropan-2-yl 2-(7-fluoroheptylsulfanyl)heptanoate
SMILESCCCCCC(SCCCCCCCF)C(=O)OC(C)C
InChIInChI=1S/C17H33FO2S/c1-4-5-9-12-16(17(19)20-15(2)3)21-14-11-8-6-7-10-13-18/h15-16H,4-14H2,1-3H3
InChIKeyDKUMXNMSFDIYGL-UHFFFAOYSA-N
MW320.51 g/mol
LogP5.54
Rot. Bonds14

About propan-2-yl 2-(7-fluoroheptylsulfanyl)heptanoate

propan-2-yl 2-(7-fluoroheptylsulfanyl)heptanoate (PubChem CID 87340301) has the molecular formula C17H33FO2S and a molecular weight of 320.51 g/mol. Its IUPAC name is propan-2-yl 2-(7-fluoroheptylsulfanyl)heptanoate.

Molecular Properties

Compound Namepropan-2-yl 2-(7-fluoroheptylsulfanyl)heptanoate
PubChem CID87340301
Molecular FormulaC17H33FO2S
Molecular Weight320.51 g/mol
Exact Mass320.22
IUPAC Namepropan-2-yl 2-(7-fluoroheptylsulfanyl)heptanoate
SMILESCCCCCC(SCCCCCCCF)C(=O)OC(C)C
InChIInChI=1S/C17H33FO2S/c1-4-5-9-12-16(17(19)20-15(2)3)21-14-11-8-6-7-10-13-18/h15-16H,4-14H2,1-3H3
InChIKeyDKUMXNMSFDIYGL-UHFFFAOYSA-N
XLogP5.54
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.51
LogP ≤ 55.54
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

methyl 2-(6-fluorohexylsulfanyl)heptanoate
CID 87342235
propyl 2-(6-fluorohexylsulfanyl)heptanoate
CID 87340214
propan-2-yl 2-(4-fluorohexylsulfanyl)heptanoate
CID 87339755
butyl 2-(5-fluoropentylsulfanyl)hexanoate
CID 87342064
propan-2-yl 2-(5,5,5-trifluoropentylsulfanyl)hexanoate
CID 87342530
propan-2-yl 2-(4-fluoropentylsulfanyl)pentanoate
CID 87341735
propan-2-yl 2-(5,5,5-trifluoropentylsulfanyl)pentanoate
CID 87341125
propan-2-yl 2-(5,5-difluorohexylsulfanyl)pentanoate
CID 87340629
propyl 2-(5-fluoropentylsulfanyl)-4-methylpentanoate
CID 87341836
2-methylpropyl 2-(6,6-difluorohexylsulfanyl)hexanoate
CID 87340108
propan-2-yl 2-pentyloctanoate
CID 130235852
dipropan-2-yl 2-octylpropanedioate
CID 18370785

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-(7-fluoroheptylsulfanyl)heptanoate?
The IUPAC name of propan-2-yl 2-(7-fluoroheptylsulfanyl)heptanoate (CID 87340301) is propan-2-yl 2-(7-fluoroheptylsulfanyl)heptanoate.
What is the SMILES notation for propan-2-yl 2-(7-fluoroheptylsulfanyl)heptanoate?
The canonical SMILES for propan-2-yl 2-(7-fluoroheptylsulfanyl)heptanoate is CCCCCC(SCCCCCCCF)C(=O)OC(C)C.
What is the InChIKey of propan-2-yl 2-(7-fluoroheptylsulfanyl)heptanoate?
The InChIKey is DKUMXNMSFDIYGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H33FO2S/c1-4-5-9-12-16(17(19)20-15(2)3)21-14-11-8-6-7-10-13-18/h15-16H,4-14H2,1-3H3.
What are the key properties of propan-2-yl 2-(7-fluoroheptylsulfanyl)heptanoate?
propan-2-yl 2-(7-fluoroheptylsulfanyl)heptanoate has a molecular weight of 320.51 g/mol, XLogP of 5.54, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-(7-fluoroheptylsulfanyl)heptanoate is sourced from PubChem (CID 87340301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).