15-(trifluoromethyl)-11-oxa-14-thiatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8,13(17)-hexaen-12-one

C16H9F3O2S — CID 2918326

IUPAC15-(trifluoromethyl)-11-oxa-14-thiatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8,13(17)-hexaen-12-one
SMILESO=c1oc2ccc3ccccc3c2c2c1SC(C(F)(F)F)C2
InChIInChI=1S/C16H9F3O2S/c17-16(18,19)12-7-10-13-9-4-2-1-3-8(9)5-6-11(13)21-15(20)14(10)22-12/h1-6,12H,7H2
InChIKeyBJBGQJXMDPSVAL-UHFFFAOYSA-N
MW322.31 g/mol
LogP4.53
Rot. Bonds

About 15-(trifluoromethyl)-11-oxa-14-thiatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8,13(17)-hexaen-12-one

15-(trifluoromethyl)-11-oxa-14-thiatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8,13(17)-hexaen-12-one (PubChem CID 2918326) has the molecular formula C16H9F3O2S and a molecular weight of 322.31 g/mol. Its IUPAC name is 15-(trifluoromethyl)-11-oxa-14-thiatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8,13(17)-hexaen-12-one.

Molecular Properties

Compound Name15-(trifluoromethyl)-11-oxa-14-thiatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8,13(17)-hexaen-12-one
PubChem CID2918326
Molecular FormulaC16H9F3O2S
Molecular Weight322.31 g/mol
Exact Mass322.03
IUPAC Name15-(trifluoromethyl)-11-oxa-14-thiatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8,13(17)-hexaen-12-one
SMILESO=c1oc2ccc3ccccc3c2c2c1SC(C(F)(F)F)C2
InChIInChI=1S/C16H9F3O2S/c17-16(18,19)12-7-10-13-9-4-2-1-3-8(9)5-6-11(13)21-15(20)14(10)22-12/h1-6,12H,7H2
InChIKeyBJBGQJXMDPSVAL-UHFFFAOYSA-N
XLogP4.53
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.31
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 15-(trifluoromethyl)-11-oxa-14-thiatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8,13(17)-hexaen-12-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 15-(trifluoromethyl)-11-oxa-14-thiatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8,13(17)-hexaen-12-one?
The IUPAC name of 15-(trifluoromethyl)-11-oxa-14-thiatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8,13(17)-hexaen-12-one (CID 2918326) is 15-(trifluoromethyl)-11-oxa-14-thiatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8,13(17)-hexaen-12-one.
What is the SMILES notation for 15-(trifluoromethyl)-11-oxa-14-thiatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8,13(17)-hexaen-12-one?
The canonical SMILES for 15-(trifluoromethyl)-11-oxa-14-thiatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8,13(17)-hexaen-12-one is O=c1oc2ccc3ccccc3c2c2c1SC(C(F)(F)F)C2.
What is the InChIKey of 15-(trifluoromethyl)-11-oxa-14-thiatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8,13(17)-hexaen-12-one?
The InChIKey is BJBGQJXMDPSVAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9F3O2S/c17-16(18,19)12-7-10-13-9-4-2-1-3-8(9)5-6-11(13)21-15(20)14(10)22-12/h1-6,12H,7H2.
What are the key properties of 15-(trifluoromethyl)-11-oxa-14-thiatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8,13(17)-hexaen-12-one?
15-(trifluoromethyl)-11-oxa-14-thiatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8,13(17)-hexaen-12-one has a molecular weight of 322.31 g/mol, XLogP of 4.53, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 15-(trifluoromethyl)-11-oxa-14-thiatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8,13(17)-hexaen-12-one is sourced from PubChem (CID 2918326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).