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

C37H45F3O5S — CID 67841372

IUPAC[4-(1,1,1-trifluorooctan-2-yloxycarbonyl)phenyl]sulfanyl 4-(4-nonoxyphenyl)benzoate
SMILESCCCCCCCCCOc1ccc(-c2ccc(C(=O)OSc3ccc(C(=O)OC(CCCCCC)C(F)(F)F)cc3)cc2)cc1
InChIInChI=1S/C37H45F3O5S/c1-3-5-7-9-10-11-13-27-43-32-23-19-29(20-24-32)28-15-17-31(18-16-28)36(42)45-46-33-25-21-30(22-26-33)35(41)44-34(37(38,39)40)14-12-8-6-4-2/h15-26,34H,3-14,27H2,1-2H3
InChIKeyLQAQQRVQTVZADC-UHFFFAOYSA-N
MW658.82 g/mol
LogP11.41
Rot. Bonds20

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

[4-(1,1,1-trifluorooctan-2-yloxycarbonyl)phenyl]sulfanyl 4-(4-nonoxyphenyl)benzoate (PubChem CID 67841372) has the molecular formula C37H45F3O5S and a molecular weight of 658.82 g/mol. Its IUPAC name is [4-(1,1,1-trifluorooctan-2-yloxycarbonyl)phenyl]sulfanyl 4-(4-nonoxyphenyl)benzoate.

Molecular Properties

Compound Name[4-(1,1,1-trifluorooctan-2-yloxycarbonyl)phenyl]sulfanyl 4-(4-nonoxyphenyl)benzoate
PubChem CID67841372
Molecular FormulaC37H45F3O5S
Molecular Weight658.82 g/mol
Exact Mass658.29
IUPAC Name[4-(1,1,1-trifluorooctan-2-yloxycarbonyl)phenyl]sulfanyl 4-(4-nonoxyphenyl)benzoate
SMILESCCCCCCCCCOc1ccc(-c2ccc(C(=O)OSc3ccc(C(=O)OC(CCCCCC)C(F)(F)F)cc3)cc2)cc1
InChIInChI=1S/C37H45F3O5S/c1-3-5-7-9-10-11-13-27-43-32-23-19-29(20-24-32)28-15-17-31(18-16-28)36(42)45-46-33-25-21-30(22-26-33)35(41)44-34(37(38,39)40)14-12-8-6-4-2/h15-26,34H,3-14,27H2,1-2H3
InChIKeyLQAQQRVQTVZADC-UHFFFAOYSA-N
XLogP11.41
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds20
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.82
LogP ≤ 511.41
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-nonoxyphenyl)benzoate?
The IUPAC name of [4-(1,1,1-trifluorooctan-2-yloxycarbonyl)phenyl]sulfanyl 4-(4-nonoxyphenyl)benzoate (CID 67841372) is [4-(1,1,1-trifluorooctan-2-yloxycarbonyl)phenyl]sulfanyl 4-(4-nonoxyphenyl)benzoate.
What is the SMILES notation for [4-(1,1,1-trifluorooctan-2-yloxycarbonyl)phenyl]sulfanyl 4-(4-nonoxyphenyl)benzoate?
The canonical SMILES for [4-(1,1,1-trifluorooctan-2-yloxycarbonyl)phenyl]sulfanyl 4-(4-nonoxyphenyl)benzoate is CCCCCCCCCOc1ccc(-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-nonoxyphenyl)benzoate?
The InChIKey is LQAQQRVQTVZADC-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H45F3O5S/c1-3-5-7-9-10-11-13-27-43-32-23-19-29(20-24-32)28-15-17-31(18-16-28)36(42)45-46-33-25-21-30(22-26-33)35(41)44-34(37(38,39)40)14-12-8-6-4-2/h15-26,34H,3-14,27H2,1-2H3.
What are the key properties of [4-(1,1,1-trifluorooctan-2-yloxycarbonyl)phenyl]sulfanyl 4-(4-nonoxyphenyl)benzoate?
[4-(1,1,1-trifluorooctan-2-yloxycarbonyl)phenyl]sulfanyl 4-(4-nonoxyphenyl)benzoate has a molecular weight of 658.82 g/mol, XLogP of 11.41, 20 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-nonoxyphenyl)benzoate is sourced from PubChem (CID 67841372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).