2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonic acid;1-cyclohexyl-3,3-difluorobutan-2-one;1,1-difluoro-2-oxo-2-(propylamino)ethanesulfonate;bis(1,1,2,2,3,3,3-heptafluoropropane-1-sulfonate);2-methyl-1-(4-phenylsulfanylphenyl)-2-(thiolan-1-ium-1-yl)propan-1-one;5-phenyldibenzothiophen-5-ium;4-(thiolan-1-ium-1-yl)phenol;bis(triphenylsulfanium)

C118H121F20NO18S10+2 — CID 157064858

About 2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonic acid;1-cyclohexyl-3,3-difluorobutan-2-one;1,1-difluoro-2-oxo-2-(propylamino)ethanesulfonate;bis(1,1,2,2,3,3,3-heptafluoropropane-1-sulfonate);2-methyl-1-(4-phenylsulfanylphenyl)-2-(thiolan-1-ium-1-yl)propan-1-one;5-phenyldibenzothiophen-5-ium;4-(thiolan-1-ium-1-yl)phenol;bis(triphenylsulfanium)

2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonic acid;1-cyclohexyl-3,3-difluorobutan-2-one;1,1-difluoro-2-oxo-2-(propylamino)ethanesulfonate;bis(1,1,2,2,3,3,3-heptafluoropropane-1-sulfonate);2-methyl-1-(4-phenylsulfanylphenyl)-2-(thiolan-1-ium-1-yl)propan-1-one;5-phenyldibenzothiophen-5-ium;4-(thiolan-1-ium-1-yl)phenol;bis(triphenylsulfanium) (PubChem CID 157064858) has the molecular formula C118H121F20NO18S10+2 and a molecular weight of 2541.88 g/mol. Its IUPAC name is 2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonic acid;1-cyclohexyl-3,3-difluorobutan-2-one;1,1-difluoro-2-oxo-2-(propylamino)ethanesulfonate;bis(1,1,2,2,3,3,3-heptafluoropropane-1-sulfonate);2-methyl-1-(4-phenylsulfanylphenyl)-2-(thiolan-1-ium-1-yl)propan-1-one;5-phenyldibenzothiophen-5-ium;4-(thiolan-1-ium-1-yl)phenol;bis(triphenylsulfanium).

Molecular Properties

• Compound Name: 2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonic acid;1-cyclohexyl-3,3-difluorobutan-2-one;1,1-difluoro-2-oxo-2-(propylamino)ethanesulfonate;bis(1,1,2,2,3,3,3-heptafluoropropane-1-sulfonate);2-methyl-1-(4-phenylsulfanylphenyl)-2-(thiolan-1-ium-1-yl)propan-1-one;5-phenyldibenzothiophen-5-ium;4-(thiolan-1-ium-1-yl)phenol;bis(triphenylsulfanium)
• PubChem CID: 157064858
• Molecular Formula: C118H121F20NO18S10+2
• Molecular Weight: 2541.88 g/mol
• Exact Mass: 2539.55
• IUPAC Name: 2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonic acid;1-cyclohexyl-3,3-difluorobutan-2-one;1,1-difluoro-2-oxo-2-(propylamino)ethanesulfonate;bis(1,1,2,2,3,3,3-heptafluoropropane-1-sulfonate);2-methyl-1-(4-phenylsulfanylphenyl)-2-(thiolan-1-ium-1-yl)propan-1-one;5-phenyldibenzothiophen-5-ium;4-(thiolan-1-ium-1-yl)phenol;bis(triphenylsulfanium)
• SMILES: CC(C)(C(=O)c1ccc(Sc2ccccc2)cc1)[S+]1CCCC1.CC(F)(F)C(=O)CC1CCCCC1.CCCNC(=O)C(F)(F)S(=O)(=O)[O-].O=C(OCC(F)(F)S(=O)(=O)O)C12CC3CC(CC(C3)C1)C2.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)F.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)F.Oc1ccc([S+]2CCCC2)cc1.c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/C20H23OS2.C18H13S.2C18H15S.C13H18F2O5S.C10H16F2O.C10H12OS.C5H9F2NO4S.2C3HF7O3S/c1-20(2,23-14-6-7-15-23)19(21)16-10-12-18(13-11-16)22-17-8-4-3-5-9-17;1-2-8-14(9-3-1)19-17-12-6-4-10-15(17)16-11-5-7-13-18(16)19;2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;14-13(15,21(17,18)19)7-20-11(16)12-4-8-1-9(5-12)3-10(2-8)6-12;1-10(11,12)9(13)7-8-5-3-2-4-6-8;11-9-3-5-10(6-4-9)12-7-1-2-8-12;1-2-3-8-4(9)5(6,7)13(10,11)12;2*4-1(5,2(6,7)8)3(9,10)14(11,12)13/h3-5,8-13H,6-7,14-15H2,1-2H3;1-13H;2*1-15H;8-10H,1-7H2,(H,17,18,19);8H,2-7H2,1H3;3-6H,1-2,7-8H2;2-3H2,1H3,(H,8,9)(H,10,11,12);2*(H,11,12,13)/q4*+1;;;;;;/p-2
• InChIKey: ABTIMFUAQFAAFO-UHFFFAOYSA-L
• XLogP: 30.37
• TPSA: 335.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 18
• Rotatable Bonds: 28
• Heavy Atoms: 167
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2541.88
LogP ≤ 5	30.37
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonic acid;1-cyclohexyl-3,3-difluorobutan-2-one;1,1-difluoro-2-oxo-2-(propylamino)ethanesulfonate;bis(1,1,2,2,3,3,3-heptafluoropropane-1-sulfonate);2-methyl-1-(4-phenylsulfanylphenyl)-2-(thiolan-1-ium-1-yl)propan-1-one;5-phenyldibenzothiophen-5-ium;4-(thiolan-1-ium-1-yl)phenol;bis(triphenylsulfanium)?

The IUPAC name of 2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonic acid;1-cyclohexyl-3,3-difluorobutan-2-one;1,1-difluoro-2-oxo-2-(propylamino)ethanesulfonate;bis(1,1,2,2,3,3,3-heptafluoropropane-1-sulfonate);2-methyl-1-(4-phenylsulfanylphenyl)-2-(thiolan-1-ium-1-yl)propan-1-one;5-phenyldibenzothiophen-5-ium;4-(thiolan-1-ium-1-yl)phenol;bis(triphenylsulfanium) (CID 157064858) is 2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonic acid;1-cyclohexyl-3,3-difluorobutan-2-one;1,1-difluoro-2-oxo-2-(propylamino)ethanesulfonate;bis(1,1,2,2,3,3,3-heptafluoropropane-1-sulfonate);2-methyl-1-(4-phenylsulfanylphenyl)-2-(thiolan-1-ium-1-yl)propan-1-one;5-phenyldibenzothiophen-5-ium;4-(thiolan-1-ium-1-yl)phenol;bis(triphenylsulfanium).

What is the SMILES notation for 2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonic acid;1-cyclohexyl-3,3-difluorobutan-2-one;1,1-difluoro-2-oxo-2-(propylamino)ethanesulfonate;bis(1,1,2,2,3,3,3-heptafluoropropane-1-sulfonate);2-methyl-1-(4-phenylsulfanylphenyl)-2-(thiolan-1-ium-1-yl)propan-1-one;5-phenyldibenzothiophen-5-ium;4-(thiolan-1-ium-1-yl)phenol;bis(triphenylsulfanium)?

The canonical SMILES for 2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonic acid;1-cyclohexyl-3,3-difluorobutan-2-one;1,1-difluoro-2-oxo-2-(propylamino)ethanesulfonate;bis(1,1,2,2,3,3,3-heptafluoropropane-1-sulfonate);2-methyl-1-(4-phenylsulfanylphenyl)-2-(thiolan-1-ium-1-yl)propan-1-one;5-phenyldibenzothiophen-5-ium;4-(thiolan-1-ium-1-yl)phenol;bis(triphenylsulfanium) is CC(C)(C(=O)c1ccc(Sc2ccccc2)cc1)[S+]1CCCC1.CC(F)(F)C(=O)CC1CCCCC1.CCCNC(=O)C(F)(F)S(=O)(=O)[O-].O=C(OCC(F)(F)S(=O)(=O)O)C12CC3CC(CC(C3)C1)C2.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)F.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)F.Oc1ccc([S+]2CCCC2)cc1.c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.

What is the InChIKey of 2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonic acid;1-cyclohexyl-3,3-difluorobutan-2-one;1,1-difluoro-2-oxo-2-(propylamino)ethanesulfonate;bis(1,1,2,2,3,3,3-heptafluoropropane-1-sulfonate);2-methyl-1-(4-phenylsulfanylphenyl)-2-(thiolan-1-ium-1-yl)propan-1-one;5-phenyldibenzothiophen-5-ium;4-(thiolan-1-ium-1-yl)phenol;bis(triphenylsulfanium)?

The InChIKey is ABTIMFUAQFAAFO-UHFFFAOYSA-L. The full InChI is InChI=1S/C20H23OS2.C18H13S.2C18H15S.C13H18F2O5S.C10H16F2O.C10H12OS.C5H9F2NO4S.2C3HF7O3S/c1-20(2,23-14-6-7-15-23)19(21)16-10-12-18(13-11-16)22-17-8-4-3-5-9-17;1-2-8-14(9-3-1)19-17-12-6-4-10-15(17)16-11-5-7-13-18(16)19;2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;14-13(15,21(17,18)19)7-20-11(16)12-4-8-1-9(5-12)3-10(2-8)6-12;1-10(11,12)9(13)7-8-5-3-2-4-6-8;11-9-3-5-10(6-4-9)12-7-1-2-8-12;1-2-3-8-4(9)5(6,7)13(10,11)12;2*4-1(5,2(6,7)8)3(9,10)14(11,12)13/h3-5,8-13H,6-7,14-15H2,1-2H3;1-13H;2*1-15H;8-10H,1-7H2,(H,17,18,19);8H,2-7H2,1H3;3-6H,1-2,7-8H2;2-3H2,1H3,(H,8,9)(H,10,11,12);2*(H,11,12,13)/q4*+1;;;;;;/p-2.

What are the key properties of 2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonic acid;1-cyclohexyl-3,3-difluorobutan-2-one;1,1-difluoro-2-oxo-2-(propylamino)ethanesulfonate;bis(1,1,2,2,3,3,3-heptafluoropropane-1-sulfonate);2-methyl-1-(4-phenylsulfanylphenyl)-2-(thiolan-1-ium-1-yl)propan-1-one;5-phenyldibenzothiophen-5-ium;4-(thiolan-1-ium-1-yl)phenol;bis(triphenylsulfanium)?

2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonic acid;1-cyclohexyl-3,3-difluorobutan-2-one;1,1-difluoro-2-oxo-2-(propylamino)ethanesulfonate;bis(1,1,2,2,3,3,3-heptafluoropropane-1-sulfonate);2-methyl-1-(4-phenylsulfanylphenyl)-2-(thiolan-1-ium-1-yl)propan-1-one;5-phenyldibenzothiophen-5-ium;4-(thiolan-1-ium-1-yl)phenol;bis(triphenylsulfanium) has a molecular weight of 2541.88 g/mol, XLogP of 30.37, 28 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonic acid;1-cyclohexyl-3,3-difluorobutan-2-one;1,1-difluoro-2-oxo-2-(propylamino)ethanesulfonate;bis(1,1,2,2,3,3,3-heptafluoropropane-1-sulfonate);2-methyl-1-(4-phenylsulfanylphenyl)-2-(thiolan-1-ium-1-yl)propan-1-one;5-phenyldibenzothiophen-5-ium;4-(thiolan-1-ium-1-yl)phenol;bis(triphenylsulfanium) is sourced from PubChem (CID 157064858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).