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

C36H43F3O5S — CID 67743348

IUPAC[4-(1,1,1-trifluorooctan-2-yloxycarbonyl)phenyl]sulfanyl 4-(4-octoxyphenyl)benzoate
SMILESCCCCCCCCOc1ccc(-c2ccc(C(=O)OSc3ccc(C(=O)OC(CCCCCC)C(F)(F)F)cc3)cc2)cc1
InChIInChI=1S/C36H43F3O5S/c1-3-5-7-9-10-12-26-42-31-22-18-28(19-23-31)27-14-16-30(17-15-27)35(41)44-45-32-24-20-29(21-25-32)34(40)43-33(36(37,38)39)13-11-8-6-4-2/h14-25,33H,3-13,26H2,1-2H3
InChIKeyFQGOMEBSHBBLSB-UHFFFAOYSA-N
MW644.80 g/mol
LogP11.02
Rot. Bonds19

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

[4-(1,1,1-trifluorooctan-2-yloxycarbonyl)phenyl]sulfanyl 4-(4-octoxyphenyl)benzoate (PubChem CID 67743348) has the molecular formula C36H43F3O5S and a molecular weight of 644.80 g/mol. Its IUPAC name is [4-(1,1,1-trifluorooctan-2-yloxycarbonyl)phenyl]sulfanyl 4-(4-octoxyphenyl)benzoate.

Molecular Properties

Compound Name[4-(1,1,1-trifluorooctan-2-yloxycarbonyl)phenyl]sulfanyl 4-(4-octoxyphenyl)benzoate
PubChem CID67743348
Molecular FormulaC36H43F3O5S
Molecular Weight644.80 g/mol
Exact Mass644.28
IUPAC Name[4-(1,1,1-trifluorooctan-2-yloxycarbonyl)phenyl]sulfanyl 4-(4-octoxyphenyl)benzoate
SMILESCCCCCCCCOc1ccc(-c2ccc(C(=O)OSc3ccc(C(=O)OC(CCCCCC)C(F)(F)F)cc3)cc2)cc1
InChIInChI=1S/C36H43F3O5S/c1-3-5-7-9-10-12-26-42-31-22-18-28(19-23-31)27-14-16-30(17-15-27)35(41)44-45-32-24-20-29(21-25-32)34(40)43-33(36(37,38)39)13-11-8-6-4-2/h14-25,33H,3-13,26H2,1-2H3
InChIKeyFQGOMEBSHBBLSB-UHFFFAOYSA-N
XLogP11.02
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds19
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.80
LogP ≤ 511.02
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-octoxyphenyl)benzoate?
The IUPAC name of [4-(1,1,1-trifluorooctan-2-yloxycarbonyl)phenyl]sulfanyl 4-(4-octoxyphenyl)benzoate (CID 67743348) is [4-(1,1,1-trifluorooctan-2-yloxycarbonyl)phenyl]sulfanyl 4-(4-octoxyphenyl)benzoate.
What is the SMILES notation for [4-(1,1,1-trifluorooctan-2-yloxycarbonyl)phenyl]sulfanyl 4-(4-octoxyphenyl)benzoate?
The canonical SMILES for [4-(1,1,1-trifluorooctan-2-yloxycarbonyl)phenyl]sulfanyl 4-(4-octoxyphenyl)benzoate is CCCCCCCCOc1ccc(-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-octoxyphenyl)benzoate?
The InChIKey is FQGOMEBSHBBLSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H43F3O5S/c1-3-5-7-9-10-12-26-42-31-22-18-28(19-23-31)27-14-16-30(17-15-27)35(41)44-45-32-24-20-29(21-25-32)34(40)43-33(36(37,38)39)13-11-8-6-4-2/h14-25,33H,3-13,26H2,1-2H3.
What are the key properties of [4-(1,1,1-trifluorooctan-2-yloxycarbonyl)phenyl]sulfanyl 4-(4-octoxyphenyl)benzoate?
[4-(1,1,1-trifluorooctan-2-yloxycarbonyl)phenyl]sulfanyl 4-(4-octoxyphenyl)benzoate has a molecular weight of 644.80 g/mol, XLogP of 11.02, 19 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-octoxyphenyl)benzoate is sourced from PubChem (CID 67743348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).