methyl 7-[2-(4,4-difluoro-3-oxooctyl)-5-oxo-3-sulfanylcyclopentyl]heptanoate

C21H34F2O4S — CID 162578159

IUPACmethyl 7-[2-(4,4-difluoro-3-oxooctyl)-5-oxo-3-sulfanylcyclopentyl]heptanoate
SMILESCCCCC(F)(F)C(=O)CCC1C(S)CC(=O)C1CCCCCCC(=O)OC
InChIInChI=1S/C21H34F2O4S/c1-3-4-13-21(22,23)19(25)12-11-16-15(17(24)14-18(16)28)9-7-5-6-8-10-20(26)27-2/h15-16,18,28H,3-14H2,1-2H3
InChIKeyKGSOVYCVOBJKLF-UHFFFAOYSA-N
MW420.56 g/mol
LogP5.18
Rot. Bonds14

About methyl 7-[2-(4,4-difluoro-3-oxooctyl)-5-oxo-3-sulfanylcyclopentyl]heptanoate

methyl 7-[2-(4,4-difluoro-3-oxooctyl)-5-oxo-3-sulfanylcyclopentyl]heptanoate (PubChem CID 162578159) has the molecular formula C21H34F2O4S and a molecular weight of 420.56 g/mol. Its IUPAC name is methyl 7-[2-(4,4-difluoro-3-oxooctyl)-5-oxo-3-sulfanylcyclopentyl]heptanoate.

Molecular Properties

Compound Namemethyl 7-[2-(4,4-difluoro-3-oxooctyl)-5-oxo-3-sulfanylcyclopentyl]heptanoate
PubChem CID162578159
Molecular FormulaC21H34F2O4S
Molecular Weight420.56 g/mol
Exact Mass420.21
IUPAC Namemethyl 7-[2-(4,4-difluoro-3-oxooctyl)-5-oxo-3-sulfanylcyclopentyl]heptanoate
SMILESCCCCC(F)(F)C(=O)CCC1C(S)CC(=O)C1CCCCCCC(=O)OC
InChIInChI=1S/C21H34F2O4S/c1-3-4-13-21(22,23)19(25)12-11-16-15(17(24)14-18(16)28)9-7-5-6-8-10-20(26)27-2/h15-16,18,28H,3-14H2,1-2H3
InChIKeyKGSOVYCVOBJKLF-UHFFFAOYSA-N
XLogP5.18
TPSA60.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.56
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 7-[2-(4,4-difluoro-3-oxooctyl)-5-oxo-3-sulfanylcyclopentyl]heptanoate?
The IUPAC name of methyl 7-[2-(4,4-difluoro-3-oxooctyl)-5-oxo-3-sulfanylcyclopentyl]heptanoate (CID 162578159) is methyl 7-[2-(4,4-difluoro-3-oxooctyl)-5-oxo-3-sulfanylcyclopentyl]heptanoate.
What is the SMILES notation for methyl 7-[2-(4,4-difluoro-3-oxooctyl)-5-oxo-3-sulfanylcyclopentyl]heptanoate?
The canonical SMILES for methyl 7-[2-(4,4-difluoro-3-oxooctyl)-5-oxo-3-sulfanylcyclopentyl]heptanoate is CCCCC(F)(F)C(=O)CCC1C(S)CC(=O)C1CCCCCCC(=O)OC.
What is the InChIKey of methyl 7-[2-(4,4-difluoro-3-oxooctyl)-5-oxo-3-sulfanylcyclopentyl]heptanoate?
The InChIKey is KGSOVYCVOBJKLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34F2O4S/c1-3-4-13-21(22,23)19(25)12-11-16-15(17(24)14-18(16)28)9-7-5-6-8-10-20(26)27-2/h15-16,18,28H,3-14H2,1-2H3.
What are the key properties of methyl 7-[2-(4,4-difluoro-3-oxooctyl)-5-oxo-3-sulfanylcyclopentyl]heptanoate?
methyl 7-[2-(4,4-difluoro-3-oxooctyl)-5-oxo-3-sulfanylcyclopentyl]heptanoate has a molecular weight of 420.56 g/mol, XLogP of 5.18, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[2-(4,4-difluoro-3-oxooctyl)-5-oxo-3-sulfanylcyclopentyl]heptanoate is sourced from PubChem (CID 162578159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).