2-acetyloxy-1,1-difluoropropane-1-sulfonate;bis(2-(adamantane-1-carbonyloxy)-1,1-difluoropropane-1-sulfonate);bis((4-tert-butylphenyl)-diphenylsulfanium);(3,5-dimethylphenyl)-diphenylsulfanium;hexakis(2-(2,2-dimethylpropanoyloxy)-1,1-difluoropropane-1-sulfonate);bis((4-fluorophenyl)-diphenylsulfanium);(4-hydroxyphenyl)-diphenylsulfanium;bis((4-methylphenyl)-diphenylsulfanium);naphthalen-1-yl(diphenyl)sulfanium

C259H282F20O46S18 — CID 161335196

IUPAC2-acetyloxy-1,1-difluoropropane-1-sulfonate;bis(2-(adamantane-1-carbonyloxy)-1,1-difluoropropane-1-sulfonate);bis((4-tert-butylphenyl)-diphenylsulfanium);(3,5-dimethylphenyl)-diphenylsulfanium;hexakis(2-(2,2-dimethylpropanoyloxy)-1,1-difluoropropane-1-sulfonate);bis((4-fluorophenyl)-diphenylsulfanium);(4-hydroxyphenyl)-diphenylsulfanium;bis((4-methylphenyl)-diphenylsulfanium);naphthalen-1-yl(diphenyl)sulfanium
SMILESCC(=O)OC(C)C(F)(F)S(=O)(=O)[O-].CC(C)(C)c1ccc([S+](c2ccccc2)c2ccccc2)cc1.CC(C)(C)c1ccc([S+](c2ccccc2)c2ccccc2)cc1.CC(OC(=O)C(C)(C)C)C(F)(F)S(=O)(=O)[O-].CC(OC(=O)C(C)(C)C)C(F)(F)S(=O)(=O)[O-].CC(OC(=O)C(C)(C)C)C(F)(F)S(=O)(=O)[O-].CC(OC(=O)C(C)(C)C)C(F)(F)S(=O)(=O)[O-].CC(OC(=O)C(C)(C)C)C(F)(F)S(=O)(=O)[O-].CC(OC(=O)C(C)(C)C)C(F)(F)S(=O)(=O)[O-].CC(OC(=O)C12CC3CC(CC(C3)C1)C2)C(F)(F)S(=O)(=O)[O-].CC(OC(=O)C12CC3CC(CC(C3)C1)C2)C(F)(F)S(=O)(=O)[O-].Cc1cc(C)cc([S+](c2ccccc2)c2ccccc2)c1.Cc1ccc([S+](c2ccccc2)c2ccccc2)cc1.Cc1ccc([S+](c2ccccc2)c2ccccc2)cc1.Fc1ccc([S+](c2ccccc2)c2ccccc2)cc1.Fc1ccc([S+](c2ccccc2)c2ccccc2)cc1.Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2cccc3ccccc23)cc1
InChIInChI=1S/C22H17S.2C22H23S.C20H19S.2C19H17S.2C18H14FS.C18H14OS.2C14H20F2O5S.6C8H14F2O5S.C5H8F2O5S/c1-3-12-19(13-4-1)23(20-14-5-2-6-15-20)22-17-9-11-18-10-7-8-16-21(18)22;2*1-22(2,3)18-14-16-21(17-15-18)23(19-10-6-4-7-11-19)20-12-8-5-9-13-20;1-16-13-17(2)15-20(14-16)21(18-9-5-3-6-10-18)19-11-7-4-8-12-19;2*1-16-12-14-19(15-13-16)20(17-8-4-2-5-9-17)18-10-6-3-7-11-18;3*19-15-11-13-18(14-12-15)20(16-7-3-1-4-8-16)17-9-5-2-6-10-17;2*1-8(14(15,16)22(18,19)20)21-12(17)13-5-9-2-10(6-13)4-11(3-9)7-13;6*1-5(8(9,10)16(12,13)14)15-6(11)7(2,3)4;1-3(12-4(2)8)5(6,7)13(9,10)11/h1-17H;2*4-17H,1-3H3;3-15H,1-2H3;2*2-15H,1H3;3*1-14H;2*8-11H,2-7H2,1H3,(H,18,19,20);6*5H,1-4H3,(H,12,13,14);3H,1-2H3,(H,9,10,11)/q8*+1;;;;;;;;;;/p-8
InChIKeyVLYBAUQMWTYIFS-UHFFFAOYSA-F
MW5088.23 g/mol
LogP59.24
Rot. Bonds56

About 2-acetyloxy-1,1-difluoropropane-1-sulfonate;bis(2-(adamantane-1-carbonyloxy)-1,1-difluoropropane-1-sulfonate);bis((4-tert-butylphenyl)-diphenylsulfanium);(3,5-dimethylphenyl)-diphenylsulfanium;hexakis(2-(2,2-dimethylpropanoyloxy)-1,1-difluoropropane-1-sulfonate);bis((4-fluorophenyl)-diphenylsulfanium);(4-hydroxyphenyl)-diphenylsulfanium;bis((4-methylphenyl)-diphenylsulfanium);naphthalen-1-yl(diphenyl)sulfanium

2-acetyloxy-1,1-difluoropropane-1-sulfonate;bis(2-(adamantane-1-carbonyloxy)-1,1-difluoropropane-1-sulfonate);bis((4-tert-butylphenyl)-diphenylsulfanium);(3,5-dimethylphenyl)-diphenylsulfanium;hexakis(2-(2,2-dimethylpropanoyloxy)-1,1-difluoropropane-1-sulfonate);bis((4-fluorophenyl)-diphenylsulfanium);(4-hydroxyphenyl)-diphenylsulfanium;bis((4-methylphenyl)-diphenylsulfanium);naphthalen-1-yl(diphenyl)sulfanium (PubChem CID 161335196) has the molecular formula C259H282F20O46S18 and a molecular weight of 5088.23 g/mol. Its IUPAC name is 2-acetyloxy-1,1-difluoropropane-1-sulfonate;bis(2-(adamantane-1-carbonyloxy)-1,1-difluoropropane-1-sulfonate);bis((4-tert-butylphenyl)-diphenylsulfanium);(3,5-dimethylphenyl)-diphenylsulfanium;hexakis(2-(2,2-dimethylpropanoyloxy)-1,1-difluoropropane-1-sulfonate);bis((4-fluorophenyl)-diphenylsulfanium);(4-hydroxyphenyl)-diphenylsulfanium;bis((4-methylphenyl)-diphenylsulfanium);naphthalen-1-yl(diphenyl)sulfanium.

Molecular Properties

Compound Name2-acetyloxy-1,1-difluoropropane-1-sulfonate;bis(2-(adamantane-1-carbonyloxy)-1,1-difluoropropane-1-sulfonate);bis((4-tert-butylphenyl)-diphenylsulfanium);(3,5-dimethylphenyl)-diphenylsulfanium;hexakis(2-(2,2-dimethylpropanoyloxy)-1,1-difluoropropane-1-sulfonate);bis((4-fluorophenyl)-diphenylsulfanium);(4-hydroxyphenyl)-diphenylsulfanium;bis((4-methylphenyl)-diphenylsulfanium);naphthalen-1-yl(diphenyl)sulfanium
PubChem CID161335196
Molecular FormulaC259H282F20O46S18
Molecular Weight5088.23 g/mol
Exact Mass5083.44
IUPAC Name2-acetyloxy-1,1-difluoropropane-1-sulfonate;bis(2-(adamantane-1-carbonyloxy)-1,1-difluoropropane-1-sulfonate);bis((4-tert-butylphenyl)-diphenylsulfanium);(3,5-dimethylphenyl)-diphenylsulfanium;hexakis(2-(2,2-dimethylpropanoyloxy)-1,1-difluoropropane-1-sulfonate);bis((4-fluorophenyl)-diphenylsulfanium);(4-hydroxyphenyl)-diphenylsulfanium;bis((4-methylphenyl)-diphenylsulfanium);naphthalen-1-yl(diphenyl)sulfanium
SMILESCC(=O)OC(C)C(F)(F)S(=O)(=O)[O-].CC(C)(C)c1ccc([S+](c2ccccc2)c2ccccc2)cc1.CC(C)(C)c1ccc([S+](c2ccccc2)c2ccccc2)cc1.CC(OC(=O)C(C)(C)C)C(F)(F)S(=O)(=O)[O-].CC(OC(=O)C(C)(C)C)C(F)(F)S(=O)(=O)[O-].CC(OC(=O)C(C)(C)C)C(F)(F)S(=O)(=O)[O-].CC(OC(=O)C(C)(C)C)C(F)(F)S(=O)(=O)[O-].CC(OC(=O)C(C)(C)C)C(F)(F)S(=O)(=O)[O-].CC(OC(=O)C(C)(C)C)C(F)(F)S(=O)(=O)[O-].CC(OC(=O)C12CC3CC(CC(C3)C1)C2)C(F)(F)S(=O)(=O)[O-].CC(OC(=O)C12CC3CC(CC(C3)C1)C2)C(F)(F)S(=O)(=O)[O-].Cc1cc(C)cc([S+](c2ccccc2)c2ccccc2)c1.Cc1ccc([S+](c2ccccc2)c2ccccc2)cc1.Cc1ccc([S+](c2ccccc2)c2ccccc2)cc1.Fc1ccc([S+](c2ccccc2)c2ccccc2)cc1.Fc1ccc([S+](c2ccccc2)c2ccccc2)cc1.Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2cccc3ccccc23)cc1
InChIInChI=1S/C22H17S.2C22H23S.C20H19S.2C19H17S.2C18H14FS.C18H14OS.2C14H20F2O5S.6C8H14F2O5S.C5H8F2O5S/c1-3-12-19(13-4-1)23(20-14-5-2-6-15-20)22-17-9-11-18-10-7-8-16-21(18)22;2*1-22(2,3)18-14-16-21(17-15-18)23(19-10-6-4-7-11-19)20-12-8-5-9-13-20;1-16-13-17(2)15-20(14-16)21(18-9-5-3-6-10-18)19-11-7-4-8-12-19;2*1-16-12-14-19(15-13-16)20(17-8-4-2-5-9-17)18-10-6-3-7-11-18;3*19-15-11-13-18(14-12-15)20(16-7-3-1-4-8-16)17-9-5-2-6-10-17;2*1-8(14(15,16)22(18,19)20)21-12(17)13-5-9-2-10(6-13)4-11(3-9)7-13;6*1-5(8(9,10)16(12,13)14)15-6(11)7(2,3)4;1-3(12-4(2)8)5(6,7)13(9,10)11/h1-17H;2*4-17H,1-3H3;3-15H,1-2H3;2*2-15H,1H3;3*1-14H;2*8-11H,2-7H2,1H3,(H,18,19,20);6*5H,1-4H3,(H,12,13,14);3H,1-2H3,(H,9,10,11)/q8*+1;;;;;;;;;;/p-8
InChIKeyVLYBAUQMWTYIFS-UHFFFAOYSA-F
XLogP59.24
TPSA771.73 Ų
H-Bond Donors1
H-Bond Acceptors46
Rotatable Bonds56
Heavy Atoms343
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5005088.23
LogP ≤ 559.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1046

Analyze 2-acetyloxy-1,1-difluoropropane-1-sulfonate;bis(2-(adamantane-1-carbonyloxy)-1,1-difluoropropane-1-sulfonate);bis((4-tert-butylphenyl)-diphenylsulfanium);(3,5-dimethylphenyl)-diphenylsulfanium;hexakis(2-(2,2-dimethylpropanoyloxy)-1,1-difluoropropane-1-sulfonate);bis((4-fluorophenyl)-diphenylsulfanium);(4-hydroxyphenyl)-diphenylsulfanium;bis((4-methylphenyl)-diphenylsulfanium);naphthalen-1-yl(diphenyl)sulfanium with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-acetyloxy-1,1-difluoropropane-1-sulfonate;bis(2-(adamantane-1-carbonyloxy)-1,1-difluoropropane-1-sulfonate);bis((4-tert-butylphenyl)-diphenylsulfanium);(3,5-dimethylphenyl)-diphenylsulfanium;hexakis(2-(2,2-dimethylpropanoyloxy)-1,1-difluoropropane-1-sulfonate);bis((4-fluorophenyl)-diphenylsulfanium);(4-hydroxyphenyl)-diphenylsulfanium;bis((4-methylphenyl)-diphenylsulfanium);naphthalen-1-yl(diphenyl)sulfanium?
The IUPAC name of 2-acetyloxy-1,1-difluoropropane-1-sulfonate;bis(2-(adamantane-1-carbonyloxy)-1,1-difluoropropane-1-sulfonate);bis((4-tert-butylphenyl)-diphenylsulfanium);(3,5-dimethylphenyl)-diphenylsulfanium;hexakis(2-(2,2-dimethylpropanoyloxy)-1,1-difluoropropane-1-sulfonate);bis((4-fluorophenyl)-diphenylsulfanium);(4-hydroxyphenyl)-diphenylsulfanium;bis((4-methylphenyl)-diphenylsulfanium);naphthalen-1-yl(diphenyl)sulfanium (CID 161335196) is 2-acetyloxy-1,1-difluoropropane-1-sulfonate;bis(2-(adamantane-1-carbonyloxy)-1,1-difluoropropane-1-sulfonate);bis((4-tert-butylphenyl)-diphenylsulfanium);(3,5-dimethylphenyl)-diphenylsulfanium;hexakis(2-(2,2-dimethylpropanoyloxy)-1,1-difluoropropane-1-sulfonate);bis((4-fluorophenyl)-diphenylsulfanium);(4-hydroxyphenyl)-diphenylsulfanium;bis((4-methylphenyl)-diphenylsulfanium);naphthalen-1-yl(diphenyl)sulfanium.
What is the SMILES notation for 2-acetyloxy-1,1-difluoropropane-1-sulfonate;bis(2-(adamantane-1-carbonyloxy)-1,1-difluoropropane-1-sulfonate);bis((4-tert-butylphenyl)-diphenylsulfanium);(3,5-dimethylphenyl)-diphenylsulfanium;hexakis(2-(2,2-dimethylpropanoyloxy)-1,1-difluoropropane-1-sulfonate);bis((4-fluorophenyl)-diphenylsulfanium);(4-hydroxyphenyl)-diphenylsulfanium;bis((4-methylphenyl)-diphenylsulfanium);naphthalen-1-yl(diphenyl)sulfanium?
The canonical SMILES for 2-acetyloxy-1,1-difluoropropane-1-sulfonate;bis(2-(adamantane-1-carbonyloxy)-1,1-difluoropropane-1-sulfonate);bis((4-tert-butylphenyl)-diphenylsulfanium);(3,5-dimethylphenyl)-diphenylsulfanium;hexakis(2-(2,2-dimethylpropanoyloxy)-1,1-difluoropropane-1-sulfonate);bis((4-fluorophenyl)-diphenylsulfanium);(4-hydroxyphenyl)-diphenylsulfanium;bis((4-methylphenyl)-diphenylsulfanium);naphthalen-1-yl(diphenyl)sulfanium is CC(=O)OC(C)C(F)(F)S(=O)(=O)[O-].CC(C)(C)c1ccc([S+](c2ccccc2)c2ccccc2)cc1.CC(C)(C)c1ccc([S+](c2ccccc2)c2ccccc2)cc1.CC(OC(=O)C(C)(C)C)C(F)(F)S(=O)(=O)[O-].CC(OC(=O)C(C)(C)C)C(F)(F)S(=O)(=O)[O-].CC(OC(=O)C(C)(C)C)C(F)(F)S(=O)(=O)[O-].CC(OC(=O)C(C)(C)C)C(F)(F)S(=O)(=O)[O-].CC(OC(=O)C(C)(C)C)C(F)(F)S(=O)(=O)[O-].CC(OC(=O)C(C)(C)C)C(F)(F)S(=O)(=O)[O-].CC(OC(=O)C12CC3CC(CC(C3)C1)C2)C(F)(F)S(=O)(=O)[O-].CC(OC(=O)C12CC3CC(CC(C3)C1)C2)C(F)(F)S(=O)(=O)[O-].Cc1cc(C)cc([S+](c2ccccc2)c2ccccc2)c1.Cc1ccc([S+](c2ccccc2)c2ccccc2)cc1.Cc1ccc([S+](c2ccccc2)c2ccccc2)cc1.Fc1ccc([S+](c2ccccc2)c2ccccc2)cc1.Fc1ccc([S+](c2ccccc2)c2ccccc2)cc1.Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2cccc3ccccc23)cc1.
What is the InChIKey of 2-acetyloxy-1,1-difluoropropane-1-sulfonate;bis(2-(adamantane-1-carbonyloxy)-1,1-difluoropropane-1-sulfonate);bis((4-tert-butylphenyl)-diphenylsulfanium);(3,5-dimethylphenyl)-diphenylsulfanium;hexakis(2-(2,2-dimethylpropanoyloxy)-1,1-difluoropropane-1-sulfonate);bis((4-fluorophenyl)-diphenylsulfanium);(4-hydroxyphenyl)-diphenylsulfanium;bis((4-methylphenyl)-diphenylsulfanium);naphthalen-1-yl(diphenyl)sulfanium?
The InChIKey is VLYBAUQMWTYIFS-UHFFFAOYSA-F. The full InChI is InChI=1S/C22H17S.2C22H23S.C20H19S.2C19H17S.2C18H14FS.C18H14OS.2C14H20F2O5S.6C8H14F2O5S.C5H8F2O5S/c1-3-12-19(13-4-1)23(20-14-5-2-6-15-20)22-17-9-11-18-10-7-8-16-21(18)22;2*1-22(2,3)18-14-16-21(17-15-18)23(19-10-6-4-7-11-19)20-12-8-5-9-13-20;1-16-13-17(2)15-20(14-16)21(18-9-5-3-6-10-18)19-11-7-4-8-12-19;2*1-16-12-14-19(15-13-16)20(17-8-4-2-5-9-17)18-10-6-3-7-11-18;3*19-15-11-13-18(14-12-15)20(16-7-3-1-4-8-16)17-9-5-2-6-10-17;2*1-8(14(15,16)22(18,19)20)21-12(17)13-5-9-2-10(6-13)4-11(3-9)7-13;6*1-5(8(9,10)16(12,13)14)15-6(11)7(2,3)4;1-3(12-4(2)8)5(6,7)13(9,10)11/h1-17H;2*4-17H,1-3H3;3-15H,1-2H3;2*2-15H,1H3;3*1-14H;2*8-11H,2-7H2,1H3,(H,18,19,20);6*5H,1-4H3,(H,12,13,14);3H,1-2H3,(H,9,10,11)/q8*+1;;;;;;;;;;/p-8.
What are the key properties of 2-acetyloxy-1,1-difluoropropane-1-sulfonate;bis(2-(adamantane-1-carbonyloxy)-1,1-difluoropropane-1-sulfonate);bis((4-tert-butylphenyl)-diphenylsulfanium);(3,5-dimethylphenyl)-diphenylsulfanium;hexakis(2-(2,2-dimethylpropanoyloxy)-1,1-difluoropropane-1-sulfonate);bis((4-fluorophenyl)-diphenylsulfanium);(4-hydroxyphenyl)-diphenylsulfanium;bis((4-methylphenyl)-diphenylsulfanium);naphthalen-1-yl(diphenyl)sulfanium?
2-acetyloxy-1,1-difluoropropane-1-sulfonate;bis(2-(adamantane-1-carbonyloxy)-1,1-difluoropropane-1-sulfonate);bis((4-tert-butylphenyl)-diphenylsulfanium);(3,5-dimethylphenyl)-diphenylsulfanium;hexakis(2-(2,2-dimethylpropanoyloxy)-1,1-difluoropropane-1-sulfonate);bis((4-fluorophenyl)-diphenylsulfanium);(4-hydroxyphenyl)-diphenylsulfanium;bis((4-methylphenyl)-diphenylsulfanium);naphthalen-1-yl(diphenyl)sulfanium has a molecular weight of 5088.23 g/mol, XLogP of 59.24, 56 rotatable bonds, 1 hydrogen bond donors, and 46 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyloxy-1,1-difluoropropane-1-sulfonate;bis(2-(adamantane-1-carbonyloxy)-1,1-difluoropropane-1-sulfonate);bis((4-tert-butylphenyl)-diphenylsulfanium);(3,5-dimethylphenyl)-diphenylsulfanium;hexakis(2-(2,2-dimethylpropanoyloxy)-1,1-difluoropropane-1-sulfonate);bis((4-fluorophenyl)-diphenylsulfanium);(4-hydroxyphenyl)-diphenylsulfanium;bis((4-methylphenyl)-diphenylsulfanium);naphthalen-1-yl(diphenyl)sulfanium is sourced from PubChem (CID 161335196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).