2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;bis(4-(4-tert-butylphenyl)-1,4-oxathian-4-ium);1,1-difluoro-2-[(3-hydroxy-1-adamantyl)methoxy]-2-oxoethanesulfonate;1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethanesulfonate;2,2-difluoropropyl adamantane-1-carboxylate;triphenylsulfanium

C99H123F11O21S6 — CID 167595026

About 2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;bis(4-(4-tert-butylphenyl)-1,4-oxathian-4-ium);1,1-difluoro-2-[(3-hydroxy-1-adamantyl)methoxy]-2-oxoethanesulfonate;1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethanesulfonate;2,2-difluoropropyl adamantane-1-carboxylate;triphenylsulfanium

2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;bis(4-(4-tert-butylphenyl)-1,4-oxathian-4-ium);1,1-difluoro-2-[(3-hydroxy-1-adamantyl)methoxy]-2-oxoethanesulfonate;1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethanesulfonate;2,2-difluoropropyl adamantane-1-carboxylate;triphenylsulfanium (PubChem CID 167595026) has the molecular formula C99H123F11O21S6 and a molecular weight of 2050.43 g/mol. Its IUPAC name is 2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;bis(4-(4-tert-butylphenyl)-1,4-oxathian-4-ium);1,1-difluoro-2-[(3-hydroxy-1-adamantyl)methoxy]-2-oxoethanesulfonate;1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethanesulfonate;2,2-difluoropropyl adamantane-1-carboxylate;triphenylsulfanium.

Molecular Properties

• Compound Name: 2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;bis(4-(4-tert-butylphenyl)-1,4-oxathian-4-ium);1,1-difluoro-2-[(3-hydroxy-1-adamantyl)methoxy]-2-oxoethanesulfonate;1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethanesulfonate;2,2-difluoropropyl adamantane-1-carboxylate;triphenylsulfanium
• PubChem CID: 167595026
• Molecular Formula: C99H123F11O21S6
• Molecular Weight: 2050.43 g/mol
• Exact Mass: 2048.67
• IUPAC Name: 2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;bis(4-(4-tert-butylphenyl)-1,4-oxathian-4-ium);1,1-difluoro-2-[(3-hydroxy-1-adamantyl)methoxy]-2-oxoethanesulfonate;1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethanesulfonate;2,2-difluoropropyl adamantane-1-carboxylate;triphenylsulfanium
• SMILES: CC(C)(C)c1ccc([S+]2CCOCC2)cc1.CC(C)(C)c1ccc([S+]2CCOCC2)cc1.CC(F)(F)COC(=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(OCC12CC3CC(CC(O)(C3)C1)C2)C(F)(F)S(=O)(=O)[O-].O=C1C2CC3CC1CC(OC(=O)C(F)(F)S(=O)(=O)[O-])(C3)C2.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/C18H15S.C14H17F5O5S.C14H20F2O2.2C14H21OS.C13H18F2O6S.C12H14F2O6S/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;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;1-13(15,16)8-18-12(17)14-5-9-2-10(6-14)4-11(3-9)7-14;2*1-14(2,3)12-4-6-13(7-5-12)16-10-8-15-9-11-16;14-13(15,22(18,19)20)10(16)21-7-11-2-8-1-9(3-11)5-12(17,4-8)6-11;13-12(14,21(17,18)19)10(16)20-11-3-6-1-7(4-11)9(15)8(2-6)5-11/h1-15H;7-10H,1-6H2,(H,21,22,23);9-11H,2-8H2,1H3;2*4-7H,8-11H2,1-3H3;8-9,17H,1-7H2,(H,18,19,20);6-8H,1-5H2,(H,17,18,19)/q+1;;;2*+1;;/p-3
• InChIKey: IYHQMOIVSNKGQP-UHFFFAOYSA-K
• XLogP: 18.80
• TPSA: 332.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 21
• Rotatable Bonds: 19
• Heavy Atoms: 137
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2050.43
LogP ≤ 5	18.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	21

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': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;bis(4-(4-tert-butylphenyl)-1,4-oxathian-4-ium);1,1-difluoro-2-[(3-hydroxy-1-adamantyl)methoxy]-2-oxoethanesulfonate;1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethanesulfonate;2,2-difluoropropyl adamantane-1-carboxylate;triphenylsulfanium?

The IUPAC name of 2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;bis(4-(4-tert-butylphenyl)-1,4-oxathian-4-ium);1,1-difluoro-2-[(3-hydroxy-1-adamantyl)methoxy]-2-oxoethanesulfonate;1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethanesulfonate;2,2-difluoropropyl adamantane-1-carboxylate;triphenylsulfanium (CID 167595026) is 2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;bis(4-(4-tert-butylphenyl)-1,4-oxathian-4-ium);1,1-difluoro-2-[(3-hydroxy-1-adamantyl)methoxy]-2-oxoethanesulfonate;1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethanesulfonate;2,2-difluoropropyl adamantane-1-carboxylate;triphenylsulfanium.

What is the SMILES notation for 2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;bis(4-(4-tert-butylphenyl)-1,4-oxathian-4-ium);1,1-difluoro-2-[(3-hydroxy-1-adamantyl)methoxy]-2-oxoethanesulfonate;1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethanesulfonate;2,2-difluoropropyl adamantane-1-carboxylate;triphenylsulfanium?

The canonical SMILES for 2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;bis(4-(4-tert-butylphenyl)-1,4-oxathian-4-ium);1,1-difluoro-2-[(3-hydroxy-1-adamantyl)methoxy]-2-oxoethanesulfonate;1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethanesulfonate;2,2-difluoropropyl adamantane-1-carboxylate;triphenylsulfanium is CC(C)(C)c1ccc([S+]2CCOCC2)cc1.CC(C)(C)c1ccc([S+]2CCOCC2)cc1.CC(F)(F)COC(=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(OCC12CC3CC(CC(O)(C3)C1)C2)C(F)(F)S(=O)(=O)[O-].O=C1C2CC3CC1CC(OC(=O)C(F)(F)S(=O)(=O)[O-])(C3)C2.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.

What is the InChIKey of 2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;bis(4-(4-tert-butylphenyl)-1,4-oxathian-4-ium);1,1-difluoro-2-[(3-hydroxy-1-adamantyl)methoxy]-2-oxoethanesulfonate;1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethanesulfonate;2,2-difluoropropyl adamantane-1-carboxylate;triphenylsulfanium?

The InChIKey is IYHQMOIVSNKGQP-UHFFFAOYSA-K. The full InChI is InChI=1S/C18H15S.C14H17F5O5S.C14H20F2O2.2C14H21OS.C13H18F2O6S.C12H14F2O6S/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;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;1-13(15,16)8-18-12(17)14-5-9-2-10(6-14)4-11(3-9)7-14;2*1-14(2,3)12-4-6-13(7-5-12)16-10-8-15-9-11-16;14-13(15,22(18,19)20)10(16)21-7-11-2-8-1-9(3-11)5-12(17,4-8)6-11;13-12(14,21(17,18)19)10(16)20-11-3-6-1-7(4-11)9(15)8(2-6)5-11/h1-15H;7-10H,1-6H2,(H,21,22,23);9-11H,2-8H2,1H3;2*4-7H,8-11H2,1-3H3;8-9,17H,1-7H2,(H,18,19,20);6-8H,1-5H2,(H,17,18,19)/q+1;;;2*+1;;/p-3.

What are the key properties of 2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;bis(4-(4-tert-butylphenyl)-1,4-oxathian-4-ium);1,1-difluoro-2-[(3-hydroxy-1-adamantyl)methoxy]-2-oxoethanesulfonate;1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethanesulfonate;2,2-difluoropropyl adamantane-1-carboxylate;triphenylsulfanium?

2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;bis(4-(4-tert-butylphenyl)-1,4-oxathian-4-ium);1,1-difluoro-2-[(3-hydroxy-1-adamantyl)methoxy]-2-oxoethanesulfonate;1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethanesulfonate;2,2-difluoropropyl adamantane-1-carboxylate;triphenylsulfanium has a molecular weight of 2050.43 g/mol, XLogP of 18.80, 19 rotatable bonds, 1 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;bis(4-(4-tert-butylphenyl)-1,4-oxathian-4-ium);1,1-difluoro-2-[(3-hydroxy-1-adamantyl)methoxy]-2-oxoethanesulfonate;1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethanesulfonate;2,2-difluoropropyl adamantane-1-carboxylate;triphenylsulfanium is sourced from PubChem (CID 167595026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).