3-methoxy-2-(trifluoromethylsulfanyl)spiro[benzo[c]fluorene-7,1'-cyclooctane]-5-ol

C26H25F3O2S — CID 69098203

IUPAC3-methoxy-2-(trifluoromethylsulfanyl)spiro[benzo[c]fluorene-7,1'-cyclooctane]-5-ol
SMILESCOc1cc2c(O)cc3c(c2cc1SC(F)(F)F)-c1ccccc1C31CCCCCCC1
InChIInChI=1S/C26H25F3O2S/c1-31-22-13-17-18(14-23(22)32-26(27,28)29)24-16-9-5-6-10-19(16)25(20(24)15-21(17)30)11-7-3-2-4-8-12-25/h5-6,9-10,13-15,30H,2-4,7-8,11-12H2,1H3
InChIKeyFRDVOWXFMXTHNB-UHFFFAOYSA-N
MW458.55 g/mol
LogP8.18
Rot. Bonds2

About 3-methoxy-2-(trifluoromethylsulfanyl)spiro[benzo[c]fluorene-7,1'-cyclooctane]-5-ol

3-methoxy-2-(trifluoromethylsulfanyl)spiro[benzo[c]fluorene-7,1'-cyclooctane]-5-ol (PubChem CID 69098203) has the molecular formula C26H25F3O2S and a molecular weight of 458.55 g/mol. Its IUPAC name is 3-methoxy-2-(trifluoromethylsulfanyl)spiro[benzo[c]fluorene-7,1'-cyclooctane]-5-ol.

Molecular Properties

Compound Name3-methoxy-2-(trifluoromethylsulfanyl)spiro[benzo[c]fluorene-7,1'-cyclooctane]-5-ol
PubChem CID69098203
Molecular FormulaC26H25F3O2S
Molecular Weight458.55 g/mol
Exact Mass458.15
IUPAC Name3-methoxy-2-(trifluoromethylsulfanyl)spiro[benzo[c]fluorene-7,1'-cyclooctane]-5-ol
SMILESCOc1cc2c(O)cc3c(c2cc1SC(F)(F)F)-c1ccccc1C31CCCCCCC1
InChIInChI=1S/C26H25F3O2S/c1-31-22-13-17-18(14-23(22)32-26(27,28)29)24-16-9-5-6-10-19(16)25(20(24)15-21(17)30)11-7-3-2-4-8-12-25/h5-6,9-10,13-15,30H,2-4,7-8,11-12H2,1H3
InChIKeyFRDVOWXFMXTHNB-UHFFFAOYSA-N
XLogP8.18
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.55
LogP ≤ 58.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-methoxy-2-(trifluoromethylsulfanyl)spiro[benzo[c]fluorene-7,1'-cyclooctane]-5-ol?
The IUPAC name of 3-methoxy-2-(trifluoromethylsulfanyl)spiro[benzo[c]fluorene-7,1'-cyclooctane]-5-ol (CID 69098203) is 3-methoxy-2-(trifluoromethylsulfanyl)spiro[benzo[c]fluorene-7,1'-cyclooctane]-5-ol.
What is the SMILES notation for 3-methoxy-2-(trifluoromethylsulfanyl)spiro[benzo[c]fluorene-7,1'-cyclooctane]-5-ol?
The canonical SMILES for 3-methoxy-2-(trifluoromethylsulfanyl)spiro[benzo[c]fluorene-7,1'-cyclooctane]-5-ol is COc1cc2c(O)cc3c(c2cc1SC(F)(F)F)-c1ccccc1C31CCCCCCC1.
What is the InChIKey of 3-methoxy-2-(trifluoromethylsulfanyl)spiro[benzo[c]fluorene-7,1'-cyclooctane]-5-ol?
The InChIKey is FRDVOWXFMXTHNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F3O2S/c1-31-22-13-17-18(14-23(22)32-26(27,28)29)24-16-9-5-6-10-19(16)25(20(24)15-21(17)30)11-7-3-2-4-8-12-25/h5-6,9-10,13-15,30H,2-4,7-8,11-12H2,1H3.
What are the key properties of 3-methoxy-2-(trifluoromethylsulfanyl)spiro[benzo[c]fluorene-7,1'-cyclooctane]-5-ol?
3-methoxy-2-(trifluoromethylsulfanyl)spiro[benzo[c]fluorene-7,1'-cyclooctane]-5-ol has a molecular weight of 458.55 g/mol, XLogP of 8.18, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-2-(trifluoromethylsulfanyl)spiro[benzo[c]fluorene-7,1'-cyclooctane]-5-ol is sourced from PubChem (CID 69098203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).