methyl 7-(4-fluorophenyl)sulfanylheptanoate

C14H19FO2S — CID 135366245

IUPACmethyl 7-(4-fluorophenyl)sulfanylheptanoate
SMILESCOC(=O)CCCCCCSc1ccc(F)cc1
InChIInChI=1S/C14H19FO2S/c1-17-14(16)6-4-2-3-5-11-18-13-9-7-12(15)8-10-13/h7-10H,2-6,11H2,1H3
InChIKeyKKJODDYQUSXYSA-UHFFFAOYSA-N
MW270.37 g/mol
LogP4.04
Rot. Bonds8

About methyl 7-(4-fluorophenyl)sulfanylheptanoate

methyl 7-(4-fluorophenyl)sulfanylheptanoate (PubChem CID 135366245) has the molecular formula C14H19FO2S and a molecular weight of 270.37 g/mol. Its IUPAC name is methyl 7-(4-fluorophenyl)sulfanylheptanoate.

Molecular Properties

Compound Namemethyl 7-(4-fluorophenyl)sulfanylheptanoate
PubChem CID135366245
Molecular FormulaC14H19FO2S
Molecular Weight270.37 g/mol
Exact Mass270.11
IUPAC Namemethyl 7-(4-fluorophenyl)sulfanylheptanoate
SMILESCOC(=O)CCCCCCSc1ccc(F)cc1
InChIInChI=1S/C14H19FO2S/c1-17-14(16)6-4-2-3-5-11-18-13-9-7-12(15)8-10-13/h7-10H,2-6,11H2,1H3
InChIKeyKKJODDYQUSXYSA-UHFFFAOYSA-N
XLogP4.04
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.37
LogP ≤ 54.04
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 methyl 7-(4-fluorophenyl)sulfanylheptanoate?
The IUPAC name of methyl 7-(4-fluorophenyl)sulfanylheptanoate (CID 135366245) is methyl 7-(4-fluorophenyl)sulfanylheptanoate.
What is the SMILES notation for methyl 7-(4-fluorophenyl)sulfanylheptanoate?
The canonical SMILES for methyl 7-(4-fluorophenyl)sulfanylheptanoate is COC(=O)CCCCCCSc1ccc(F)cc1.
What is the InChIKey of methyl 7-(4-fluorophenyl)sulfanylheptanoate?
The InChIKey is KKJODDYQUSXYSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19FO2S/c1-17-14(16)6-4-2-3-5-11-18-13-9-7-12(15)8-10-13/h7-10H,2-6,11H2,1H3.
What are the key properties of methyl 7-(4-fluorophenyl)sulfanylheptanoate?
methyl 7-(4-fluorophenyl)sulfanylheptanoate has a molecular weight of 270.37 g/mol, XLogP of 4.04, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-(4-fluorophenyl)sulfanylheptanoate is sourced from PubChem (CID 135366245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).