[2,2-dimethyl-3'-[2-(trifluoromethyl)phenyl]spiro[1,3-dioxane-5,1'-2,3-dihydroindene]-5'-yl]methyl methanesulfonate

C23H25F3O5S — CID 118526349

IUPAC[2,2-dimethyl-3'-[2-(trifluoromethyl)phenyl]spiro[1,3-dioxane-5,1'-2,3-dihydroindene]-5'-yl]methyl methanesulfonate
SMILESCC1(C)OCC2(CO1)CC(c1ccccc1C(F)(F)F)c1cc(COS(C)(=O)=O)ccc12
InChIInChI=1S/C23H25F3O5S/c1-21(2)29-13-22(14-30-21)11-18(16-6-4-5-7-20(16)23(24,25)26)17-10-15(8-9-19(17)22)12-31-32(3,27)28/h4-10,18H,11-14H2,1-3H3
InChIKeyWIBLAXOIIDPPLI-UHFFFAOYSA-N
MW470.51 g/mol
LogP4.74
Rot. Bonds4

About [2,2-dimethyl-3'-[2-(trifluoromethyl)phenyl]spiro[1,3-dioxane-5,1'-2,3-dihydroindene]-5'-yl]methyl methanesulfonate

[2,2-dimethyl-3'-[2-(trifluoromethyl)phenyl]spiro[1,3-dioxane-5,1'-2,3-dihydroindene]-5'-yl]methyl methanesulfonate (PubChem CID 118526349) has the molecular formula C23H25F3O5S and a molecular weight of 470.51 g/mol. Its IUPAC name is [2,2-dimethyl-3'-[2-(trifluoromethyl)phenyl]spiro[1,3-dioxane-5,1'-2,3-dihydroindene]-5'-yl]methyl methanesulfonate.

Molecular Properties

Compound Name[2,2-dimethyl-3'-[2-(trifluoromethyl)phenyl]spiro[1,3-dioxane-5,1'-2,3-dihydroindene]-5'-yl]methyl methanesulfonate
PubChem CID118526349
Molecular FormulaC23H25F3O5S
Molecular Weight470.51 g/mol
Exact Mass470.14
IUPAC Name[2,2-dimethyl-3'-[2-(trifluoromethyl)phenyl]spiro[1,3-dioxane-5,1'-2,3-dihydroindene]-5'-yl]methyl methanesulfonate
SMILESCC1(C)OCC2(CO1)CC(c1ccccc1C(F)(F)F)c1cc(COS(C)(=O)=O)ccc12
InChIInChI=1S/C23H25F3O5S/c1-21(2)29-13-22(14-30-21)11-18(16-6-4-5-7-20(16)23(24,25)26)17-10-15(8-9-19(17)22)12-31-32(3,27)28/h4-10,18H,11-14H2,1-3H3
InChIKeyWIBLAXOIIDPPLI-UHFFFAOYSA-N
XLogP4.74
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.51
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[3-[2-(trifluoromethyl)phenyl]spiro[2,3-dihydroindene-1,1'-cyclopropane]-5-yl]methanol
CID 118525850
methyl 3-[2-(trifluoromethyl)phenyl]spiro[2,3-dihydroindene-1,1'-cyclobutane]-5-carboxylate
CID 118526342
8-[[3-[2-(trifluoromethyl)phenyl]spiro[2,3-dihydroindene-1,1'-cyclopropane]-5-yl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylic acid
CID 118526699
6-(chloromethyl)-5-fluoro-3,3-dimethyl-1-[2-(trifluoromethyl)phenyl]-1,2-dihydroindene
CID 118526276
5-(bromomethyl)-1-methyl-3-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1H-indene
CID 118526379
(4R)-2,2-dimethyl-4-[2-(trifluoromethyl)phenyl]oxane
CID 67814317
benzyl methanesulfonate;formaldehyde
CID 175233269
[1,1,6-trifluoro-3-[2-(trifluoromethyl)phenyl]-2,3-dihydroinden-5-yl]methanol
CID 118526363
(2,2-difluoro-1,3-benzodioxol-5-yl)methyl methanesulfonate
CID 118084149
2,2-dimethyl-5-[2-[4-[3-(1,2,3,4-tetrahydronaphthalen-1-yl)propoxy]-3-(trifluoromethyl)phenyl]ethyl]-1,3-dioxan-5-amine
CID 121321598
6-[[(3Z)-3-[(2Z)-2-ethylidene-4-methylcyclopentylidene]prop-1-en-2-yl]oxymethyl]-2,3,3-trimethyl-1-[2-(trifluoromethyl)phenyl]-1H-isoindole
CID 144962511
[(2R,3S)-2-(2,4-difluorophenyl)-3-[2-(trifluoromethyl)phenyl]oxiran-2-yl]methyl 4-methylbenzenesulfonate
CID 87554726

Frequently Asked Questions

What is the IUPAC name of [2,2-dimethyl-3'-[2-(trifluoromethyl)phenyl]spiro[1,3-dioxane-5,1'-2,3-dihydroindene]-5'-yl]methyl methanesulfonate?
The IUPAC name of [2,2-dimethyl-3'-[2-(trifluoromethyl)phenyl]spiro[1,3-dioxane-5,1'-2,3-dihydroindene]-5'-yl]methyl methanesulfonate (CID 118526349) is [2,2-dimethyl-3'-[2-(trifluoromethyl)phenyl]spiro[1,3-dioxane-5,1'-2,3-dihydroindene]-5'-yl]methyl methanesulfonate.
What is the SMILES notation for [2,2-dimethyl-3'-[2-(trifluoromethyl)phenyl]spiro[1,3-dioxane-5,1'-2,3-dihydroindene]-5'-yl]methyl methanesulfonate?
The canonical SMILES for [2,2-dimethyl-3'-[2-(trifluoromethyl)phenyl]spiro[1,3-dioxane-5,1'-2,3-dihydroindene]-5'-yl]methyl methanesulfonate is CC1(C)OCC2(CO1)CC(c1ccccc1C(F)(F)F)c1cc(COS(C)(=O)=O)ccc12.
What is the InChIKey of [2,2-dimethyl-3'-[2-(trifluoromethyl)phenyl]spiro[1,3-dioxane-5,1'-2,3-dihydroindene]-5'-yl]methyl methanesulfonate?
The InChIKey is WIBLAXOIIDPPLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F3O5S/c1-21(2)29-13-22(14-30-21)11-18(16-6-4-5-7-20(16)23(24,25)26)17-10-15(8-9-19(17)22)12-31-32(3,27)28/h4-10,18H,11-14H2,1-3H3.
What are the key properties of [2,2-dimethyl-3'-[2-(trifluoromethyl)phenyl]spiro[1,3-dioxane-5,1'-2,3-dihydroindene]-5'-yl]methyl methanesulfonate?
[2,2-dimethyl-3'-[2-(trifluoromethyl)phenyl]spiro[1,3-dioxane-5,1'-2,3-dihydroindene]-5'-yl]methyl methanesulfonate has a molecular weight of 470.51 g/mol, XLogP of 4.74, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2,2-dimethyl-3'-[2-(trifluoromethyl)phenyl]spiro[1,3-dioxane-5,1'-2,3-dihydroindene]-5'-yl]methyl methanesulfonate is sourced from PubChem (CID 118526349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).