8-(2,2-difluoro-2-methylsulfonylethyl)spiro[3,5-dioxatricyclo[5.2.1.02,6]decane-4,9'-fluorene]

C23H22F2O4S — CID 167691328

IUPAC8-(2,2-difluoro-2-methylsulfonylethyl)spiro[3,5-dioxatricyclo[5.2.1.02,6]decane-4,9'-fluorene]
SMILESCS(=O)(=O)C(F)(F)CC1CC2CC1C1OC3(OC21)c1ccccc1-c1ccccc13
InChIInChI=1S/C23H22F2O4S/c1-30(26,27)22(24,25)12-14-10-13-11-17(14)21-20(13)28-23(29-21)18-8-4-2-6-15(18)16-7-3-5-9-19(16)23/h2-9,13-14,17,20-21H,10-12H2,1H3
InChIKeyHKBAWVPJUDVXJR-UHFFFAOYSA-N
MW432.49 g/mol
LogP4.34
Rot. Bonds3

About 8-(2,2-difluoro-2-methylsulfonylethyl)spiro[3,5-dioxatricyclo[5.2.1.02,6]decane-4,9'-fluorene]

8-(2,2-difluoro-2-methylsulfonylethyl)spiro[3,5-dioxatricyclo[5.2.1.02,6]decane-4,9'-fluorene] (PubChem CID 167691328) has the molecular formula C23H22F2O4S and a molecular weight of 432.49 g/mol. Its IUPAC name is 8-(2,2-difluoro-2-methylsulfonylethyl)spiro[3,5-dioxatricyclo[5.2.1.02,6]decane-4,9'-fluorene].

Molecular Properties

Compound Name8-(2,2-difluoro-2-methylsulfonylethyl)spiro[3,5-dioxatricyclo[5.2.1.02,6]decane-4,9'-fluorene]
PubChem CID167691328
Molecular FormulaC23H22F2O4S
Molecular Weight432.49 g/mol
Exact Mass432.12
IUPAC Name8-(2,2-difluoro-2-methylsulfonylethyl)spiro[3,5-dioxatricyclo[5.2.1.02,6]decane-4,9'-fluorene]
SMILESCS(=O)(=O)C(F)(F)CC1CC2CC1C1OC3(OC21)c1ccccc1-c1ccccc13
InChIInChI=1S/C23H22F2O4S/c1-30(26,27)22(24,25)12-14-10-13-11-17(14)21-20(13)28-23(29-21)18-8-4-2-6-15(18)16-7-3-5-9-19(16)23/h2-9,13-14,17,20-21H,10-12H2,1H3
InChIKeyHKBAWVPJUDVXJR-UHFFFAOYSA-N
XLogP4.34
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.49
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1,1-difluoro-2-spiro[3,5-dioxatricyclo[5.2.1.02,6]decane-4,9'-fluorene]-8-ylethanesulfonic acid
CID 160581673
CID 170010548
CID 170010548
CID 131971247
CID 131971247
2-(4-cyclohexa-1,3-dien-1-yl-4-phenyl-3,5-dioxatricyclo[5.2.1.02,6]decan-8-yl)-1,1,2,2-tetrafluoroethanesulfonic acid
CID 166649717
(4R,6R)-4-ethynyl-6-methylspiro[1,3-dioxane-2,9'-fluorene]
CID 102409270
9,9-dimethylfluorene;2,2-dimethylpropane;1,1,1,3,3,3-hexafluoro-2,2-dimethylpropane;methoxymethane;methylsulfonylmethane;propane;propan-2-one;tetramethylsilane
CID 158611595
9,9-dimethylfluorene;tetramethylsilane;1,1,1-trifluoro-2,2-dimethylpropane
CID 123185120
9,9-dimethylfluorene;2,2-dimethylpropane;1,1,1,3,3,3-hexafluoro-2,2-dimethylpropane;methoxymethane;methylsulfonylmethane;propane;propan-2-one
CID 159179868
(3'R)-3'-methylspiro[fluorene-9,2'-oxirane]
CID 101107078
propane;spiro[fluorene-9,3'-oxetane]
CID 144874508
(9-methylsulfonyloxyfluoren-9-yl) methanesulfonate
CID 22572228
[(1R,3S,5S,6S,8S,10R,12R,13R)-5,6,12,13-tetramethoxy-5,6,12,13-tetramethyl-9-(trifluoromethylsulfonyloxy)-4,7,11,14-tetraoxatricyclo[8.4.0.03,8]tetradecan-2-yl] benzoate
CID 71313945

Frequently Asked Questions

What is the IUPAC name of 8-(2,2-difluoro-2-methylsulfonylethyl)spiro[3,5-dioxatricyclo[5.2.1.02,6]decane-4,9'-fluorene]?
The IUPAC name of 8-(2,2-difluoro-2-methylsulfonylethyl)spiro[3,5-dioxatricyclo[5.2.1.02,6]decane-4,9'-fluorene] (CID 167691328) is 8-(2,2-difluoro-2-methylsulfonylethyl)spiro[3,5-dioxatricyclo[5.2.1.02,6]decane-4,9'-fluorene].
What is the SMILES notation for 8-(2,2-difluoro-2-methylsulfonylethyl)spiro[3,5-dioxatricyclo[5.2.1.02,6]decane-4,9'-fluorene]?
The canonical SMILES for 8-(2,2-difluoro-2-methylsulfonylethyl)spiro[3,5-dioxatricyclo[5.2.1.02,6]decane-4,9'-fluorene] is CS(=O)(=O)C(F)(F)CC1CC2CC1C1OC3(OC21)c1ccccc1-c1ccccc13.
What is the InChIKey of 8-(2,2-difluoro-2-methylsulfonylethyl)spiro[3,5-dioxatricyclo[5.2.1.02,6]decane-4,9'-fluorene]?
The InChIKey is HKBAWVPJUDVXJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F2O4S/c1-30(26,27)22(24,25)12-14-10-13-11-17(14)21-20(13)28-23(29-21)18-8-4-2-6-15(18)16-7-3-5-9-19(16)23/h2-9,13-14,17,20-21H,10-12H2,1H3.
What are the key properties of 8-(2,2-difluoro-2-methylsulfonylethyl)spiro[3,5-dioxatricyclo[5.2.1.02,6]decane-4,9'-fluorene]?
8-(2,2-difluoro-2-methylsulfonylethyl)spiro[3,5-dioxatricyclo[5.2.1.02,6]decane-4,9'-fluorene] has a molecular weight of 432.49 g/mol, XLogP of 4.34, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2,2-difluoro-2-methylsulfonylethyl)spiro[3,5-dioxatricyclo[5.2.1.02,6]decane-4,9'-fluorene] is sourced from PubChem (CID 167691328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).