2-[3-(oxan-2-yloxy)prop-1-ynyl]-3-(trifluoromethylsulfanyl)-1-benzofuran-7-ol

C17H15F3O4S — CID 178148094

IUPAC2-[3-(oxan-2-yloxy)prop-1-ynyl]-3-(trifluoromethylsulfanyl)-1-benzofuran-7-ol
SMILESOc1cccc2c(SC(F)(F)F)c(C#CCOC3CCCCO3)oc12
InChIInChI=1S/C17H15F3O4S/c18-17(19,20)25-16-11-5-3-6-12(21)15(11)24-13(16)7-4-10-23-14-8-1-2-9-22-14/h3,5-6,14,21H,1-2,8-10H2
InChIKeyCLEWJNOPWOOXAR-UHFFFAOYSA-N
MW372.36 g/mol
LogP4.64
Rot. Bonds3

About 2-[3-(oxan-2-yloxy)prop-1-ynyl]-3-(trifluoromethylsulfanyl)-1-benzofuran-7-ol

2-[3-(oxan-2-yloxy)prop-1-ynyl]-3-(trifluoromethylsulfanyl)-1-benzofuran-7-ol (PubChem CID 178148094) has the molecular formula C17H15F3O4S and a molecular weight of 372.36 g/mol. Its IUPAC name is 2-[3-(oxan-2-yloxy)prop-1-ynyl]-3-(trifluoromethylsulfanyl)-1-benzofuran-7-ol.

Molecular Properties

Compound Name2-[3-(oxan-2-yloxy)prop-1-ynyl]-3-(trifluoromethylsulfanyl)-1-benzofuran-7-ol
PubChem CID178148094
Molecular FormulaC17H15F3O4S
Molecular Weight372.36 g/mol
Exact Mass372.06
IUPAC Name2-[3-(oxan-2-yloxy)prop-1-ynyl]-3-(trifluoromethylsulfanyl)-1-benzofuran-7-ol
SMILESOc1cccc2c(SC(F)(F)F)c(C#CCOC3CCCCO3)oc12
InChIInChI=1S/C17H15F3O4S/c18-17(19,20)25-16-11-5-3-6-12(21)15(11)24-13(16)7-4-10-23-14-8-1-2-9-22-14/h3,5-6,14,21H,1-2,8-10H2
InChIKeyCLEWJNOPWOOXAR-UHFFFAOYSA-N
XLogP4.64
TPSA51.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.36
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(3-phenylprop-2-ynoxy)oxane
CID 11665682
2-(3-naphthalen-1-ylprop-2-ynoxy)oxane
CID 146003722
[2-[3-(oxan-2-yloxy)prop-1-ynyl]phenyl]methanol
CID 15647828
4-[3-(oxan-2-yloxy)prop-1-ynyl]benzonitrile
CID 166449331
3-bromo-6-[3-(oxan-2-yloxy)prop-1-ynyl]-2-(trifluoromethyl)pyridine
CID 169096238
2-(4-phenoxybut-2-ynoxy)oxane
CID 19849494
2-[3-(3-ethylphenyl)prop-2-ynoxy]oxane
CID 59407658
2-ethyl-6-[3-(oxan-2-yloxy)prop-1-ynyl]pyridine
CID 155226523
2-[3-(oxan-2-yloxy)prop-1-ynyl]-4,5-di(propan-2-yloxy)phenol
CID 42611577
(1S)-4-(oxan-2-yloxy)-1-phenylbut-2-yn-1-ol
CID 165344268
2-[3-(4-fluoro-3-methylphenyl)prop-2-ynoxy]oxane
CID 59407505
2-(4-bromo-4,4-difluorobut-2-ynoxy)oxane;methane;2-prop-2-ynoxyoxane
CID 158983058

Frequently Asked Questions

What is the IUPAC name of 2-[3-(oxan-2-yloxy)prop-1-ynyl]-3-(trifluoromethylsulfanyl)-1-benzofuran-7-ol?
The IUPAC name of 2-[3-(oxan-2-yloxy)prop-1-ynyl]-3-(trifluoromethylsulfanyl)-1-benzofuran-7-ol (CID 178148094) is 2-[3-(oxan-2-yloxy)prop-1-ynyl]-3-(trifluoromethylsulfanyl)-1-benzofuran-7-ol.
What is the SMILES notation for 2-[3-(oxan-2-yloxy)prop-1-ynyl]-3-(trifluoromethylsulfanyl)-1-benzofuran-7-ol?
The canonical SMILES for 2-[3-(oxan-2-yloxy)prop-1-ynyl]-3-(trifluoromethylsulfanyl)-1-benzofuran-7-ol is Oc1cccc2c(SC(F)(F)F)c(C#CCOC3CCCCO3)oc12.
What is the InChIKey of 2-[3-(oxan-2-yloxy)prop-1-ynyl]-3-(trifluoromethylsulfanyl)-1-benzofuran-7-ol?
The InChIKey is CLEWJNOPWOOXAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F3O4S/c18-17(19,20)25-16-11-5-3-6-12(21)15(11)24-13(16)7-4-10-23-14-8-1-2-9-22-14/h3,5-6,14,21H,1-2,8-10H2.
What are the key properties of 2-[3-(oxan-2-yloxy)prop-1-ynyl]-3-(trifluoromethylsulfanyl)-1-benzofuran-7-ol?
2-[3-(oxan-2-yloxy)prop-1-ynyl]-3-(trifluoromethylsulfanyl)-1-benzofuran-7-ol has a molecular weight of 372.36 g/mol, XLogP of 4.64, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(oxan-2-yloxy)prop-1-ynyl]-3-(trifluoromethylsulfanyl)-1-benzofuran-7-ol is sourced from PubChem (CID 178148094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).