[5-(trifluoromethoxy)cyclopenta[c]thiopyran-7-yl]methyl formate

C11H7F3O3S — CID 87852252

IUPAC[5-(trifluoromethoxy)cyclopenta[c]thiopyran-7-yl]methyl formate
SMILESO=COCc1cc(OC(F)(F)F)c2ccscc1-2
InChIInChI=1S/C11H7F3O3S/c12-11(13,14)17-10-3-7(4-16-6-15)9-5-18-2-1-8(9)10/h1-3,5-6H,4H2
InChIKeyWYXMLGNSLTWVSI-UHFFFAOYSA-N
MW276.24 g/mol
LogP3.42
Rot. Bonds4

About [5-(trifluoromethoxy)cyclopenta[c]thiopyran-7-yl]methyl formate

[5-(trifluoromethoxy)cyclopenta[c]thiopyran-7-yl]methyl formate (PubChem CID 87852252) has the molecular formula C11H7F3O3S and a molecular weight of 276.24 g/mol. Its IUPAC name is [5-(trifluoromethoxy)cyclopenta[c]thiopyran-7-yl]methyl formate.

Molecular Properties

Compound Name[5-(trifluoromethoxy)cyclopenta[c]thiopyran-7-yl]methyl formate
PubChem CID87852252
Molecular FormulaC11H7F3O3S
Molecular Weight276.24 g/mol
Exact Mass276.01
IUPAC Name[5-(trifluoromethoxy)cyclopenta[c]thiopyran-7-yl]methyl formate
SMILESO=COCc1cc(OC(F)(F)F)c2ccscc1-2
InChIInChI=1S/C11H7F3O3S/c12-11(13,14)17-10-3-7(4-16-6-15)9-5-18-2-1-8(9)10/h1-3,5-6H,4H2
InChIKeyWYXMLGNSLTWVSI-UHFFFAOYSA-N
XLogP3.42
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.24
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [5-(trifluoromethoxy)cyclopenta[c]thiopyran-7-yl]methyl formate?
The IUPAC name of [5-(trifluoromethoxy)cyclopenta[c]thiopyran-7-yl]methyl formate (CID 87852252) is [5-(trifluoromethoxy)cyclopenta[c]thiopyran-7-yl]methyl formate.
What is the SMILES notation for [5-(trifluoromethoxy)cyclopenta[c]thiopyran-7-yl]methyl formate?
The canonical SMILES for [5-(trifluoromethoxy)cyclopenta[c]thiopyran-7-yl]methyl formate is O=COCc1cc(OC(F)(F)F)c2ccscc1-2.
What is the InChIKey of [5-(trifluoromethoxy)cyclopenta[c]thiopyran-7-yl]methyl formate?
The InChIKey is WYXMLGNSLTWVSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7F3O3S/c12-11(13,14)17-10-3-7(4-16-6-15)9-5-18-2-1-8(9)10/h1-3,5-6H,4H2.
What are the key properties of [5-(trifluoromethoxy)cyclopenta[c]thiopyran-7-yl]methyl formate?
[5-(trifluoromethoxy)cyclopenta[c]thiopyran-7-yl]methyl formate has a molecular weight of 276.24 g/mol, XLogP of 3.42, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(trifluoromethoxy)cyclopenta[c]thiopyran-7-yl]methyl formate is sourced from PubChem (CID 87852252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).