[4-(1,1,1-trifluorooctan-2-yloxycarbonyl)phenyl]sulfanyl 4-(4-decoxyphenyl)benzoate

C38H47F3O5S — CID 67743353

IUPAC[4-(1,1,1-trifluorooctan-2-yloxycarbonyl)phenyl]sulfanyl 4-(4-decoxyphenyl)benzoate
SMILESCCCCCCCCCCOc1ccc(-c2ccc(C(=O)OSc3ccc(C(=O)OC(CCCCCC)C(F)(F)F)cc3)cc2)cc1
InChIInChI=1S/C38H47F3O5S/c1-3-5-7-9-10-11-12-14-28-44-33-24-20-30(21-25-33)29-16-18-32(19-17-29)37(43)46-47-34-26-22-31(23-27-34)36(42)45-35(38(39,40)41)15-13-8-6-4-2/h16-27,35H,3-15,28H2,1-2H3
InChIKeyOZDSDXFAKRXLES-UHFFFAOYSA-N
MW672.85 g/mol
LogP11.80
Rot. Bonds21

About [4-(1,1,1-trifluorooctan-2-yloxycarbonyl)phenyl]sulfanyl 4-(4-decoxyphenyl)benzoate

[4-(1,1,1-trifluorooctan-2-yloxycarbonyl)phenyl]sulfanyl 4-(4-decoxyphenyl)benzoate (PubChem CID 67743353) has the molecular formula C38H47F3O5S and a molecular weight of 672.85 g/mol. Its IUPAC name is [4-(1,1,1-trifluorooctan-2-yloxycarbonyl)phenyl]sulfanyl 4-(4-decoxyphenyl)benzoate.

Molecular Properties

Compound Name[4-(1,1,1-trifluorooctan-2-yloxycarbonyl)phenyl]sulfanyl 4-(4-decoxyphenyl)benzoate
PubChem CID67743353
Molecular FormulaC38H47F3O5S
Molecular Weight672.85 g/mol
Exact Mass672.31
IUPAC Name[4-(1,1,1-trifluorooctan-2-yloxycarbonyl)phenyl]sulfanyl 4-(4-decoxyphenyl)benzoate
SMILESCCCCCCCCCCOc1ccc(-c2ccc(C(=O)OSc3ccc(C(=O)OC(CCCCCC)C(F)(F)F)cc3)cc2)cc1
InChIInChI=1S/C38H47F3O5S/c1-3-5-7-9-10-11-12-14-28-44-33-24-20-30(21-25-33)29-16-18-32(19-17-29)37(43)46-47-34-26-22-31(23-27-34)36(42)45-35(38(39,40)41)15-13-8-6-4-2/h16-27,35H,3-15,28H2,1-2H3
InChIKeyOZDSDXFAKRXLES-UHFFFAOYSA-N
XLogP11.80
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds21
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.85
LogP ≤ 511.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-(1,1,1-trifluorooctan-2-yloxycarbonyl)phenyl]sulfanyl 4-(4-decoxyphenyl)benzoate?
The IUPAC name of [4-(1,1,1-trifluorooctan-2-yloxycarbonyl)phenyl]sulfanyl 4-(4-decoxyphenyl)benzoate (CID 67743353) is [4-(1,1,1-trifluorooctan-2-yloxycarbonyl)phenyl]sulfanyl 4-(4-decoxyphenyl)benzoate.
What is the SMILES notation for [4-(1,1,1-trifluorooctan-2-yloxycarbonyl)phenyl]sulfanyl 4-(4-decoxyphenyl)benzoate?
The canonical SMILES for [4-(1,1,1-trifluorooctan-2-yloxycarbonyl)phenyl]sulfanyl 4-(4-decoxyphenyl)benzoate is CCCCCCCCCCOc1ccc(-c2ccc(C(=O)OSc3ccc(C(=O)OC(CCCCCC)C(F)(F)F)cc3)cc2)cc1.
What is the InChIKey of [4-(1,1,1-trifluorooctan-2-yloxycarbonyl)phenyl]sulfanyl 4-(4-decoxyphenyl)benzoate?
The InChIKey is OZDSDXFAKRXLES-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H47F3O5S/c1-3-5-7-9-10-11-12-14-28-44-33-24-20-30(21-25-33)29-16-18-32(19-17-29)37(43)46-47-34-26-22-31(23-27-34)36(42)45-35(38(39,40)41)15-13-8-6-4-2/h16-27,35H,3-15,28H2,1-2H3.
What are the key properties of [4-(1,1,1-trifluorooctan-2-yloxycarbonyl)phenyl]sulfanyl 4-(4-decoxyphenyl)benzoate?
[4-(1,1,1-trifluorooctan-2-yloxycarbonyl)phenyl]sulfanyl 4-(4-decoxyphenyl)benzoate has a molecular weight of 672.85 g/mol, XLogP of 11.80, 21 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,1,1-trifluorooctan-2-yloxycarbonyl)phenyl]sulfanyl 4-(4-decoxyphenyl)benzoate is sourced from PubChem (CID 67743353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).