tetrakis(2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate);1-(4-tert-butylphenyl)thiolan-1-ium;1,1-difluoro-2-[4-[(4-methylphenyl)-phenylsulfonio]phenoxy]propane-1-sulfonate;2-(4-diphenylsulfoniophenoxy)-1,1-difluoropropane-1-sulfonate;1-[4-(2-methoxyethoxy)phenyl]thian-1-ium;1-[4-(2-methoxyethoxy)phenyl]thiolan-1-ium;1-(4-methoxyphenyl)thian-1-ium

C152H180F24O33S12 — CID 161252398

About tetrakis(2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate);1-(4-tert-butylphenyl)thiolan-1-ium;1,1-difluoro-2-[4-[(4-methylphenyl)-phenylsulfonio]phenoxy]propane-1-sulfonate;2-(4-diphenylsulfoniophenoxy)-1,1-difluoropropane-1-sulfonate;1-[4-(2-methoxyethoxy)phenyl]thian-1-ium;1-[4-(2-methoxyethoxy)phenyl]thiolan-1-ium;1-(4-methoxyphenyl)thian-1-ium

tetrakis(2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate);1-(4-tert-butylphenyl)thiolan-1-ium;1,1-difluoro-2-[4-[(4-methylphenyl)-phenylsulfonio]phenoxy]propane-1-sulfonate;2-(4-diphenylsulfoniophenoxy)-1,1-difluoropropane-1-sulfonate;1-[4-(2-methoxyethoxy)phenyl]thian-1-ium;1-[4-(2-methoxyethoxy)phenyl]thiolan-1-ium;1-(4-methoxyphenyl)thian-1-ium (PubChem CID 161252398) has the molecular formula C152H180F24O33S12 and a molecular weight of 3375.83 g/mol. Its IUPAC name is tetrakis(2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate);1-(4-tert-butylphenyl)thiolan-1-ium;1,1-difluoro-2-[4-[(4-methylphenyl)-phenylsulfonio]phenoxy]propane-1-sulfonate;2-(4-diphenylsulfoniophenoxy)-1,1-difluoropropane-1-sulfonate;1-[4-(2-methoxyethoxy)phenyl]thian-1-ium;1-[4-(2-methoxyethoxy)phenyl]thiolan-1-ium;1-(4-methoxyphenyl)thian-1-ium.

Molecular Properties

• Compound Name: tetrakis(2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate);1-(4-tert-butylphenyl)thiolan-1-ium;1,1-difluoro-2-[4-[(4-methylphenyl)-phenylsulfonio]phenoxy]propane-1-sulfonate;2-(4-diphenylsulfoniophenoxy)-1,1-difluoropropane-1-sulfonate;1-[4-(2-methoxyethoxy)phenyl]thian-1-ium;1-[4-(2-methoxyethoxy)phenyl]thiolan-1-ium;1-(4-methoxyphenyl)thian-1-ium
• PubChem CID: 161252398
• Molecular Formula: C152H180F24O33S12
• Molecular Weight: 3375.83 g/mol
• Exact Mass: 3372.87
• IUPAC Name: tetrakis(2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate);1-(4-tert-butylphenyl)thiolan-1-ium;1,1-difluoro-2-[4-[(4-methylphenyl)-phenylsulfonio]phenoxy]propane-1-sulfonate;2-(4-diphenylsulfoniophenoxy)-1,1-difluoropropane-1-sulfonate;1-[4-(2-methoxyethoxy)phenyl]thian-1-ium;1-[4-(2-methoxyethoxy)phenyl]thiolan-1-ium;1-(4-methoxyphenyl)thian-1-ium
• SMILES: CC(C)(C)c1ccc([S+]2CCCC2)cc1.CC(Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1)C(F)(F)S(=O)(=O)[O-].COCCOc1ccc([S+]2CCCC2)cc1.COCCOc1ccc([S+]2CCCCC2)cc1.COc1ccc([S+]2CCCCC2)cc1.Cc1ccc([S+](c2ccccc2)c2ccc(OC(C)C(F)(F)S(=O)(=O)[O-])cc2)cc1.O=C(OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-])C12CC3CC(CC(C3)C1)C2.O=C(OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-])C12CC3CC(CC(C3)C1)C2.O=C(OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-])C12CC3CC(CC(C3)C1)C2.O=C(OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-])C12CC3CC(CC(C3)C1)C2
• InChI: InChI=1S/C22H20F2O4S2.C21H18F2O4S2.4C14H17F5O5S.C14H21O2S.C14H21S.C13H19O2S.C12H17OS/c1-16-8-12-20(13-9-16)29(19-6-4-3-5-7-19)21-14-10-18(11-15-21)28-17(2)22(23,24)30(25,26)27;1-16(21(22,23)29(24,25)26)27-17-12-14-20(15-13-17)28(18-8-4-2-5-9-18)19-10-6-3-7-11-19;4*15-13(16,17)10(14(18,19)25(21,22)23)24-11(20)12-4-7-1-8(5-12)3-9(2-7)6-12;1-15-9-10-16-13-5-7-14(8-6-13)17-11-3-2-4-12-17;1-14(2,3)12-6-8-13(9-7-12)15-10-4-5-11-15;1-14-8-9-15-12-4-6-13(7-5-12)16-10-2-3-11-16;1-13-11-5-7-12(8-6-11)14-9-3-2-4-10-14/h3-15,17H,1-2H3;2-16H,1H3;4*7-10H,1-6H2,(H,21,22,23);5-8H,2-4,9-12H2,1H3;6-9H,4-5,10-11H2,1-3H3;4-7H,2-3,8-11H2,1H3;5-8H,2-4,9-10H2,1H3/q;;;;;;4*+1/p-4
• InChIKey: VBLCCFBTNKLBOT-UHFFFAOYSA-J
• XLogP: 32.91
• TPSA: 513.01 Ų
• H-Bond Acceptors: 33
• Rotatable Bonds: 43
• Heavy Atoms: 221
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3375.83
LogP ≤ 5	32.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	33

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tetrakis(2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate);1-(4-tert-butylphenyl)thiolan-1-ium;1,1-difluoro-2-[4-[(4-methylphenyl)-phenylsulfonio]phenoxy]propane-1-sulfonate;2-(4-diphenylsulfoniophenoxy)-1,1-difluoropropane-1-sulfonate;1-[4-(2-methoxyethoxy)phenyl]thian-1-ium;1-[4-(2-methoxyethoxy)phenyl]thiolan-1-ium;1-(4-methoxyphenyl)thian-1-ium?

The IUPAC name of tetrakis(2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate);1-(4-tert-butylphenyl)thiolan-1-ium;1,1-difluoro-2-[4-[(4-methylphenyl)-phenylsulfonio]phenoxy]propane-1-sulfonate;2-(4-diphenylsulfoniophenoxy)-1,1-difluoropropane-1-sulfonate;1-[4-(2-methoxyethoxy)phenyl]thian-1-ium;1-[4-(2-methoxyethoxy)phenyl]thiolan-1-ium;1-(4-methoxyphenyl)thian-1-ium (CID 161252398) is tetrakis(2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate);1-(4-tert-butylphenyl)thiolan-1-ium;1,1-difluoro-2-[4-[(4-methylphenyl)-phenylsulfonio]phenoxy]propane-1-sulfonate;2-(4-diphenylsulfoniophenoxy)-1,1-difluoropropane-1-sulfonate;1-[4-(2-methoxyethoxy)phenyl]thian-1-ium;1-[4-(2-methoxyethoxy)phenyl]thiolan-1-ium;1-(4-methoxyphenyl)thian-1-ium.

What is the SMILES notation for tetrakis(2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate);1-(4-tert-butylphenyl)thiolan-1-ium;1,1-difluoro-2-[4-[(4-methylphenyl)-phenylsulfonio]phenoxy]propane-1-sulfonate;2-(4-diphenylsulfoniophenoxy)-1,1-difluoropropane-1-sulfonate;1-[4-(2-methoxyethoxy)phenyl]thian-1-ium;1-[4-(2-methoxyethoxy)phenyl]thiolan-1-ium;1-(4-methoxyphenyl)thian-1-ium?

The canonical SMILES for tetrakis(2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate);1-(4-tert-butylphenyl)thiolan-1-ium;1,1-difluoro-2-[4-[(4-methylphenyl)-phenylsulfonio]phenoxy]propane-1-sulfonate;2-(4-diphenylsulfoniophenoxy)-1,1-difluoropropane-1-sulfonate;1-[4-(2-methoxyethoxy)phenyl]thian-1-ium;1-[4-(2-methoxyethoxy)phenyl]thiolan-1-ium;1-(4-methoxyphenyl)thian-1-ium is CC(C)(C)c1ccc([S+]2CCCC2)cc1.CC(Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1)C(F)(F)S(=O)(=O)[O-].COCCOc1ccc([S+]2CCCC2)cc1.COCCOc1ccc([S+]2CCCCC2)cc1.COc1ccc([S+]2CCCCC2)cc1.Cc1ccc([S+](c2ccccc2)c2ccc(OC(C)C(F)(F)S(=O)(=O)[O-])cc2)cc1.O=C(OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-])C12CC3CC(CC(C3)C1)C2.O=C(OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-])C12CC3CC(CC(C3)C1)C2.O=C(OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-])C12CC3CC(CC(C3)C1)C2.O=C(OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-])C12CC3CC(CC(C3)C1)C2.

What is the InChIKey of tetrakis(2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate);1-(4-tert-butylphenyl)thiolan-1-ium;1,1-difluoro-2-[4-[(4-methylphenyl)-phenylsulfonio]phenoxy]propane-1-sulfonate;2-(4-diphenylsulfoniophenoxy)-1,1-difluoropropane-1-sulfonate;1-[4-(2-methoxyethoxy)phenyl]thian-1-ium;1-[4-(2-methoxyethoxy)phenyl]thiolan-1-ium;1-(4-methoxyphenyl)thian-1-ium?

The InChIKey is VBLCCFBTNKLBOT-UHFFFAOYSA-J. The full InChI is InChI=1S/C22H20F2O4S2.C21H18F2O4S2.4C14H17F5O5S.C14H21O2S.C14H21S.C13H19O2S.C12H17OS/c1-16-8-12-20(13-9-16)29(19-6-4-3-5-7-19)21-14-10-18(11-15-21)28-17(2)22(23,24)30(25,26)27;1-16(21(22,23)29(24,25)26)27-17-12-14-20(15-13-17)28(18-8-4-2-5-9-18)19-10-6-3-7-11-19;4*15-13(16,17)10(14(18,19)25(21,22)23)24-11(20)12-4-7-1-8(5-12)3-9(2-7)6-12;1-15-9-10-16-13-5-7-14(8-6-13)17-11-3-2-4-12-17;1-14(2,3)12-6-8-13(9-7-12)15-10-4-5-11-15;1-14-8-9-15-12-4-6-13(7-5-12)16-10-2-3-11-16;1-13-11-5-7-12(8-6-11)14-9-3-2-4-10-14/h3-15,17H,1-2H3;2-16H,1H3;4*7-10H,1-6H2,(H,21,22,23);5-8H,2-4,9-12H2,1H3;6-9H,4-5,10-11H2,1-3H3;4-7H,2-3,8-11H2,1H3;5-8H,2-4,9-10H2,1H3/q;;;;;;4*+1/p-4.

What are the key properties of tetrakis(2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate);1-(4-tert-butylphenyl)thiolan-1-ium;1,1-difluoro-2-[4-[(4-methylphenyl)-phenylsulfonio]phenoxy]propane-1-sulfonate;2-(4-diphenylsulfoniophenoxy)-1,1-difluoropropane-1-sulfonate;1-[4-(2-methoxyethoxy)phenyl]thian-1-ium;1-[4-(2-methoxyethoxy)phenyl]thiolan-1-ium;1-(4-methoxyphenyl)thian-1-ium?

tetrakis(2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate);1-(4-tert-butylphenyl)thiolan-1-ium;1,1-difluoro-2-[4-[(4-methylphenyl)-phenylsulfonio]phenoxy]propane-1-sulfonate;2-(4-diphenylsulfoniophenoxy)-1,1-difluoropropane-1-sulfonate;1-[4-(2-methoxyethoxy)phenyl]thian-1-ium;1-[4-(2-methoxyethoxy)phenyl]thiolan-1-ium;1-(4-methoxyphenyl)thian-1-ium has a molecular weight of 3375.83 g/mol, XLogP of 32.91, 43 rotatable bonds, 0 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for tetrakis(2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate);1-(4-tert-butylphenyl)thiolan-1-ium;1,1-difluoro-2-[4-[(4-methylphenyl)-phenylsulfonio]phenoxy]propane-1-sulfonate;2-(4-diphenylsulfoniophenoxy)-1,1-difluoropropane-1-sulfonate;1-[4-(2-methoxyethoxy)phenyl]thian-1-ium;1-[4-(2-methoxyethoxy)phenyl]thiolan-1-ium;1-(4-methoxyphenyl)thian-1-ium is sourced from PubChem (CID 161252398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).