S-[8-(8-fluoro-2-oxochromen-4-yl)oxyoctyl] 2,2,3,5-tetramethylhexanethioate

C27H39FO4S — CID 164525308

IUPACS-[8-(8-fluoro-2-oxochromen-4-yl)oxyoctyl] 2,2,3,5-tetramethylhexanethioate
SMILESCC(C)CC(C)C(C)(C)C(=O)SCCCCCCCCOc1cc(=O)oc2c(F)cccc12
InChIInChI=1S/C27H39FO4S/c1-19(2)17-20(3)27(4,5)26(30)33-16-11-9-7-6-8-10-15-31-23-18-24(29)32-25-21(23)13-12-14-22(25)28/h12-14,18-20H,6-11,15-17H2,1-5H3
InChIKeyDAGDBXLGFQICMT-UHFFFAOYSA-N
MW478.67 g/mol
LogP7.62
Rot. Bonds14

About S-[8-(8-fluoro-2-oxochromen-4-yl)oxyoctyl] 2,2,3,5-tetramethylhexanethioate

S-[8-(8-fluoro-2-oxochromen-4-yl)oxyoctyl] 2,2,3,5-tetramethylhexanethioate (PubChem CID 164525308) has the molecular formula C27H39FO4S and a molecular weight of 478.67 g/mol. Its IUPAC name is S-[8-(8-fluoro-2-oxochromen-4-yl)oxyoctyl] 2,2,3,5-tetramethylhexanethioate.

Molecular Properties

Compound NameS-[8-(8-fluoro-2-oxochromen-4-yl)oxyoctyl] 2,2,3,5-tetramethylhexanethioate
PubChem CID164525308
Molecular FormulaC27H39FO4S
Molecular Weight478.67 g/mol
Exact Mass478.26
IUPAC NameS-[8-(8-fluoro-2-oxochromen-4-yl)oxyoctyl] 2,2,3,5-tetramethylhexanethioate
SMILESCC(C)CC(C)C(C)(C)C(=O)SCCCCCCCCOc1cc(=O)oc2c(F)cccc12
InChIInChI=1S/C27H39FO4S/c1-19(2)17-20(3)27(4,5)26(30)33-16-11-9-7-6-8-10-15-31-23-18-24(29)32-25-21(23)13-12-14-22(25)28/h12-14,18-20H,6-11,15-17H2,1-5H3
InChIKeyDAGDBXLGFQICMT-UHFFFAOYSA-N
XLogP7.62
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.67
LogP ≤ 57.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-[8-(8-fluoro-2-oxochromen-4-yl)oxyoctyl] 2,2,3,5-tetramethylhexanethioate?
The IUPAC name of S-[8-(8-fluoro-2-oxochromen-4-yl)oxyoctyl] 2,2,3,5-tetramethylhexanethioate (CID 164525308) is S-[8-(8-fluoro-2-oxochromen-4-yl)oxyoctyl] 2,2,3,5-tetramethylhexanethioate.
What is the SMILES notation for S-[8-(8-fluoro-2-oxochromen-4-yl)oxyoctyl] 2,2,3,5-tetramethylhexanethioate?
The canonical SMILES for S-[8-(8-fluoro-2-oxochromen-4-yl)oxyoctyl] 2,2,3,5-tetramethylhexanethioate is CC(C)CC(C)C(C)(C)C(=O)SCCCCCCCCOc1cc(=O)oc2c(F)cccc12.
What is the InChIKey of S-[8-(8-fluoro-2-oxochromen-4-yl)oxyoctyl] 2,2,3,5-tetramethylhexanethioate?
The InChIKey is DAGDBXLGFQICMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39FO4S/c1-19(2)17-20(3)27(4,5)26(30)33-16-11-9-7-6-8-10-15-31-23-18-24(29)32-25-21(23)13-12-14-22(25)28/h12-14,18-20H,6-11,15-17H2,1-5H3.
What are the key properties of S-[8-(8-fluoro-2-oxochromen-4-yl)oxyoctyl] 2,2,3,5-tetramethylhexanethioate?
S-[8-(8-fluoro-2-oxochromen-4-yl)oxyoctyl] 2,2,3,5-tetramethylhexanethioate has a molecular weight of 478.67 g/mol, XLogP of 7.62, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-[8-(8-fluoro-2-oxochromen-4-yl)oxyoctyl] 2,2,3,5-tetramethylhexanethioate is sourced from PubChem (CID 164525308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).