13-(trifluoromethyl)-17-oxa-14-thiatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2,4,6,8,11(15)-hexaen-16-one

C16H9F3O2S — CID 2917552

IUPAC13-(trifluoromethyl)-17-oxa-14-thiatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2,4,6,8,11(15)-hexaen-16-one
SMILESO=c1oc2c(ccc3ccccc32)c2c1SC(C(F)(F)F)C2
InChIInChI=1S/C16H9F3O2S/c17-16(18,19)12-7-11-10-6-5-8-3-1-2-4-9(8)13(10)21-15(20)14(11)22-12/h1-6,12H,7H2
InChIKeyAYRAGWDXYIKBJF-UHFFFAOYSA-N
MW322.31 g/mol
LogP4.53
Rot. Bonds

About 13-(trifluoromethyl)-17-oxa-14-thiatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2,4,6,8,11(15)-hexaen-16-one

13-(trifluoromethyl)-17-oxa-14-thiatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2,4,6,8,11(15)-hexaen-16-one (PubChem CID 2917552) has the molecular formula C16H9F3O2S and a molecular weight of 322.31 g/mol. Its IUPAC name is 13-(trifluoromethyl)-17-oxa-14-thiatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2,4,6,8,11(15)-hexaen-16-one.

Molecular Properties

Compound Name13-(trifluoromethyl)-17-oxa-14-thiatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2,4,6,8,11(15)-hexaen-16-one
PubChem CID2917552
Molecular FormulaC16H9F3O2S
Molecular Weight322.31 g/mol
Exact Mass322.03
IUPAC Name13-(trifluoromethyl)-17-oxa-14-thiatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2,4,6,8,11(15)-hexaen-16-one
SMILESO=c1oc2c(ccc3ccccc32)c2c1SC(C(F)(F)F)C2
InChIInChI=1S/C16H9F3O2S/c17-16(18,19)12-7-11-10-6-5-8-3-1-2-4-9(8)13(10)21-15(20)14(11)22-12/h1-6,12H,7H2
InChIKeyAYRAGWDXYIKBJF-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'}

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Frequently Asked Questions

What is the IUPAC name of 13-(trifluoromethyl)-17-oxa-14-thiatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2,4,6,8,11(15)-hexaen-16-one?
The IUPAC name of 13-(trifluoromethyl)-17-oxa-14-thiatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2,4,6,8,11(15)-hexaen-16-one (CID 2917552) is 13-(trifluoromethyl)-17-oxa-14-thiatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2,4,6,8,11(15)-hexaen-16-one.
What is the SMILES notation for 13-(trifluoromethyl)-17-oxa-14-thiatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2,4,6,8,11(15)-hexaen-16-one?
The canonical SMILES for 13-(trifluoromethyl)-17-oxa-14-thiatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2,4,6,8,11(15)-hexaen-16-one is O=c1oc2c(ccc3ccccc32)c2c1SC(C(F)(F)F)C2.
What is the InChIKey of 13-(trifluoromethyl)-17-oxa-14-thiatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2,4,6,8,11(15)-hexaen-16-one?
The InChIKey is AYRAGWDXYIKBJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9F3O2S/c17-16(18,19)12-7-11-10-6-5-8-3-1-2-4-9(8)13(10)21-15(20)14(11)22-12/h1-6,12H,7H2.
What are the key properties of 13-(trifluoromethyl)-17-oxa-14-thiatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2,4,6,8,11(15)-hexaen-16-one?
13-(trifluoromethyl)-17-oxa-14-thiatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2,4,6,8,11(15)-hexaen-16-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 13-(trifluoromethyl)-17-oxa-14-thiatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2,4,6,8,11(15)-hexaen-16-one is sourced from PubChem (CID 2917552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).