2-(2,3-dihydro-1H-inden-2-yl)propan-2-yl 2,2-dimethylbutanoate;2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate;(6-hydroxy-2-oxo-3,4-dihydrochromen-3-yl) 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;triphenylsulfanium

C73H92F2O17S2 — CID 157253788

IUPAC2-(2,3-dihydro-1H-inden-2-yl)propan-2-yl 2,2-dimethylbutanoate;2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate;(6-hydroxy-2-oxo-3,4-dihydrochromen-3-yl) 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;triphenylsulfanium
SMILESCCC(C)(C)C(=O)OC(C)(C)C1Cc2ccccc2C1.CCC(C)(C)C(=O)OC(C)C(F)(F)S(=O)(=O)[O-].CCC(C)(C)C(=O)OC1C2CC3C(=O)OC1C3O2.CCC(C)(C)C(=O)OC1Cc2cc(O)ccc2OC1=O.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H26O2.C18H15S.C15H18O5.C13H18O5.C9H16F2O5S/c1-6-17(2,3)16(19)20-18(4,5)15-11-13-9-7-8-10-14(13)12-15;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-4-15(2,3)14(18)20-12-8-9-7-10(16)5-6-11(9)19-13(12)17;1-4-13(2,3)12(15)18-9-7-5-6-8(16-7)10(9)17-11(6)14;1-5-8(3,4)7(12)16-6(2)9(10,11)17(13,14)15/h7-10,15H,6,11-12H2,1-5H3;1-15H;5-7,12,16H,4,8H2,1-3H3;6-10H,4-5H2,1-3H3;6H,5H2,1-4H3,(H,13,14,15)/q;+1;;;/p-1
InChIKeyAWQIPRJEDPDVDF-UHFFFAOYSA-M
MW1343.65 g/mol
LogP13.68
Rot. Bonds18

About 2-(2,3-dihydro-1H-inden-2-yl)propan-2-yl 2,2-dimethylbutanoate;2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate;(6-hydroxy-2-oxo-3,4-dihydrochromen-3-yl) 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;triphenylsulfanium

2-(2,3-dihydro-1H-inden-2-yl)propan-2-yl 2,2-dimethylbutanoate;2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate;(6-hydroxy-2-oxo-3,4-dihydrochromen-3-yl) 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;triphenylsulfanium (PubChem CID 157253788) has the molecular formula C73H92F2O17S2 and a molecular weight of 1343.65 g/mol. Its IUPAC name is 2-(2,3-dihydro-1H-inden-2-yl)propan-2-yl 2,2-dimethylbutanoate;2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate;(6-hydroxy-2-oxo-3,4-dihydrochromen-3-yl) 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;triphenylsulfanium.

Molecular Properties

Compound Name2-(2,3-dihydro-1H-inden-2-yl)propan-2-yl 2,2-dimethylbutanoate;2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate;(6-hydroxy-2-oxo-3,4-dihydrochromen-3-yl) 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;triphenylsulfanium
PubChem CID157253788
Molecular FormulaC73H92F2O17S2
Molecular Weight1343.65 g/mol
Exact Mass1342.57
IUPAC Name2-(2,3-dihydro-1H-inden-2-yl)propan-2-yl 2,2-dimethylbutanoate;2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate;(6-hydroxy-2-oxo-3,4-dihydrochromen-3-yl) 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;triphenylsulfanium
SMILESCCC(C)(C)C(=O)OC(C)(C)C1Cc2ccccc2C1.CCC(C)(C)C(=O)OC(C)C(F)(F)S(=O)(=O)[O-].CCC(C)(C)C(=O)OC1C2CC3C(=O)OC1C3O2.CCC(C)(C)C(=O)OC1Cc2cc(O)ccc2OC1=O.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H26O2.C18H15S.C15H18O5.C13H18O5.C9H16F2O5S/c1-6-17(2,3)16(19)20-18(4,5)15-11-13-9-7-8-10-14(13)12-15;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-4-15(2,3)14(18)20-12-8-9-7-10(16)5-6-11(9)19-13(12)17;1-4-13(2,3)12(15)18-9-7-5-6-8(16-7)10(9)17-11(6)14;1-5-8(3,4)7(12)16-6(2)9(10,11)17(13,14)15/h7-10,15H,6,11-12H2,1-5H3;1-15H;5-7,12,16H,4,8H2,1-3H3;6-10H,4-5H2,1-3H3;6H,5H2,1-4H3,(H,13,14,15)/q;+1;;;/p-1
InChIKeyAWQIPRJEDPDVDF-UHFFFAOYSA-M
XLogP13.68
TPSA244.46 Ų
H-Bond Donors1
H-Bond Acceptors17
Rotatable Bonds18
Heavy Atoms94
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001343.65
LogP ≤ 513.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydro-1H-inden-2-yl)propan-2-yl 2,2-dimethylbutanoate;2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate;(6-hydroxy-2-oxo-3,4-dihydrochromen-3-yl) 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;triphenylsulfanium?
The IUPAC name of 2-(2,3-dihydro-1H-inden-2-yl)propan-2-yl 2,2-dimethylbutanoate;2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate;(6-hydroxy-2-oxo-3,4-dihydrochromen-3-yl) 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;triphenylsulfanium (CID 157253788) is 2-(2,3-dihydro-1H-inden-2-yl)propan-2-yl 2,2-dimethylbutanoate;2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate;(6-hydroxy-2-oxo-3,4-dihydrochromen-3-yl) 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;triphenylsulfanium.
What is the SMILES notation for 2-(2,3-dihydro-1H-inden-2-yl)propan-2-yl 2,2-dimethylbutanoate;2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate;(6-hydroxy-2-oxo-3,4-dihydrochromen-3-yl) 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;triphenylsulfanium?
The canonical SMILES for 2-(2,3-dihydro-1H-inden-2-yl)propan-2-yl 2,2-dimethylbutanoate;2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate;(6-hydroxy-2-oxo-3,4-dihydrochromen-3-yl) 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;triphenylsulfanium is CCC(C)(C)C(=O)OC(C)(C)C1Cc2ccccc2C1.CCC(C)(C)C(=O)OC(C)C(F)(F)S(=O)(=O)[O-].CCC(C)(C)C(=O)OC1C2CC3C(=O)OC1C3O2.CCC(C)(C)C(=O)OC1Cc2cc(O)ccc2OC1=O.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 2-(2,3-dihydro-1H-inden-2-yl)propan-2-yl 2,2-dimethylbutanoate;2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate;(6-hydroxy-2-oxo-3,4-dihydrochromen-3-yl) 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;triphenylsulfanium?
The InChIKey is AWQIPRJEDPDVDF-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H26O2.C18H15S.C15H18O5.C13H18O5.C9H16F2O5S/c1-6-17(2,3)16(19)20-18(4,5)15-11-13-9-7-8-10-14(13)12-15;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-4-15(2,3)14(18)20-12-8-9-7-10(16)5-6-11(9)19-13(12)17;1-4-13(2,3)12(15)18-9-7-5-6-8(16-7)10(9)17-11(6)14;1-5-8(3,4)7(12)16-6(2)9(10,11)17(13,14)15/h7-10,15H,6,11-12H2,1-5H3;1-15H;5-7,12,16H,4,8H2,1-3H3;6-10H,4-5H2,1-3H3;6H,5H2,1-4H3,(H,13,14,15)/q;+1;;;/p-1.
What are the key properties of 2-(2,3-dihydro-1H-inden-2-yl)propan-2-yl 2,2-dimethylbutanoate;2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate;(6-hydroxy-2-oxo-3,4-dihydrochromen-3-yl) 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;triphenylsulfanium?
2-(2,3-dihydro-1H-inden-2-yl)propan-2-yl 2,2-dimethylbutanoate;2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate;(6-hydroxy-2-oxo-3,4-dihydrochromen-3-yl) 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;triphenylsulfanium has a molecular weight of 1343.65 g/mol, XLogP of 13.68, 18 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydro-1H-inden-2-yl)propan-2-yl 2,2-dimethylbutanoate;2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate;(6-hydroxy-2-oxo-3,4-dihydrochromen-3-yl) 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;triphenylsulfanium is sourced from PubChem (CID 157253788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).