2-(adamantane-1-carbonyloxy)ethanesulfonate;1,1-difluoro-2-oxo-2-(15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenylmethoxy)ethanesulfonate;1,1-difluoro-4-(tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyloxy)butane-1-sulfonate;tris(triphenylsulfanium)

C107H98F4O15S6 — CID 158102985

About 2-(adamantane-1-carbonyloxy)ethanesulfonate;1,1-difluoro-2-oxo-2-(15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenylmethoxy)ethanesulfonate;1,1-difluoro-4-(tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyloxy)butane-1-sulfonate;tris(triphenylsulfanium)

2-(adamantane-1-carbonyloxy)ethanesulfonate;1,1-difluoro-2-oxo-2-(15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenylmethoxy)ethanesulfonate;1,1-difluoro-4-(tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyloxy)butane-1-sulfonate;tris(triphenylsulfanium) (PubChem CID 158102985) has the molecular formula C107H98F4O15S6 and a molecular weight of 1892.34 g/mol. Its IUPAC name is 2-(adamantane-1-carbonyloxy)ethanesulfonate;1,1-difluoro-2-oxo-2-(15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenylmethoxy)ethanesulfonate;1,1-difluoro-4-(tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyloxy)butane-1-sulfonate;tris(triphenylsulfanium).

Molecular Properties

• Compound Name: 2-(adamantane-1-carbonyloxy)ethanesulfonate;1,1-difluoro-2-oxo-2-(15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenylmethoxy)ethanesulfonate;1,1-difluoro-4-(tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyloxy)butane-1-sulfonate;tris(triphenylsulfanium)
• PubChem CID: 158102985
• Molecular Formula: C107H98F4O15S6
• Molecular Weight: 1892.34 g/mol
• Exact Mass: 1890.52
• IUPAC Name: 2-(adamantane-1-carbonyloxy)ethanesulfonate;1,1-difluoro-2-oxo-2-(15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenylmethoxy)ethanesulfonate;1,1-difluoro-4-(tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyloxy)butane-1-sulfonate;tris(triphenylsulfanium)
• SMILES: O=C(OCC1CC2c3ccccc3C1c1ccccc12)C(F)(F)S(=O)(=O)[O-].O=C(OCCCC(F)(F)S(=O)(=O)[O-])C1CC2c3ccccc3C1c1ccccc12.O=C(OCCS(=O)(=O)[O-])C12CC3CC(CC(C3)C1)C2.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/C21H20F2O5S.C19H16F2O5S.3C18H15S.C13H20O5S/c22-21(23,29(25,26)27)10-5-11-28-20(24)18-12-17-13-6-1-3-8-15(13)19(18)16-9-4-2-7-14(16)17;20-19(21,27(23,24)25)18(22)26-10-11-9-16-12-5-1-3-7-14(12)17(11)15-8-4-2-6-13(15)16;3*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;14-12(18-1-2-19(15,16)17)13-6-9-3-10(7-13)5-11(4-9)8-13/h1-4,6-9,17-19H,5,10-12H2,(H,25,26,27);1-8,11,16-17H,9-10H2,(H,23,24,25);3*1-15H;9-11H,1-8H2,(H,15,16,17)/q;;3*+1;/p-3
• InChIKey: FPMKXMMFLDTPKU-UHFFFAOYSA-K
• XLogP: 22.35
• TPSA: 250.50 Ų
• H-Bond Acceptors: 15
• Rotatable Bonds: 23
• Heavy Atoms: 132
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1892.34
LogP ≤ 5	22.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	15

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 2-(adamantane-1-carbonyloxy)ethanesulfonate;1,1-difluoro-2-oxo-2-(15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenylmethoxy)ethanesulfonate;1,1-difluoro-4-(tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyloxy)butane-1-sulfonate;tris(triphenylsulfanium)?

The IUPAC name of 2-(adamantane-1-carbonyloxy)ethanesulfonate;1,1-difluoro-2-oxo-2-(15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenylmethoxy)ethanesulfonate;1,1-difluoro-4-(tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyloxy)butane-1-sulfonate;tris(triphenylsulfanium) (CID 158102985) is 2-(adamantane-1-carbonyloxy)ethanesulfonate;1,1-difluoro-2-oxo-2-(15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenylmethoxy)ethanesulfonate;1,1-difluoro-4-(tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyloxy)butane-1-sulfonate;tris(triphenylsulfanium).

What is the SMILES notation for 2-(adamantane-1-carbonyloxy)ethanesulfonate;1,1-difluoro-2-oxo-2-(15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenylmethoxy)ethanesulfonate;1,1-difluoro-4-(tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyloxy)butane-1-sulfonate;tris(triphenylsulfanium)?

The canonical SMILES for 2-(adamantane-1-carbonyloxy)ethanesulfonate;1,1-difluoro-2-oxo-2-(15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenylmethoxy)ethanesulfonate;1,1-difluoro-4-(tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyloxy)butane-1-sulfonate;tris(triphenylsulfanium) is O=C(OCC1CC2c3ccccc3C1c1ccccc12)C(F)(F)S(=O)(=O)[O-].O=C(OCCCC(F)(F)S(=O)(=O)[O-])C1CC2c3ccccc3C1c1ccccc12.O=C(OCCS(=O)(=O)[O-])C12CC3CC(CC(C3)C1)C2.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.

What is the InChIKey of 2-(adamantane-1-carbonyloxy)ethanesulfonate;1,1-difluoro-2-oxo-2-(15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenylmethoxy)ethanesulfonate;1,1-difluoro-4-(tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyloxy)butane-1-sulfonate;tris(triphenylsulfanium)?

The InChIKey is FPMKXMMFLDTPKU-UHFFFAOYSA-K. The full InChI is InChI=1S/C21H20F2O5S.C19H16F2O5S.3C18H15S.C13H20O5S/c22-21(23,29(25,26)27)10-5-11-28-20(24)18-12-17-13-6-1-3-8-15(13)19(18)16-9-4-2-7-14(16)17;20-19(21,27(23,24)25)18(22)26-10-11-9-16-12-5-1-3-7-14(12)17(11)15-8-4-2-6-13(15)16;3*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;14-12(18-1-2-19(15,16)17)13-6-9-3-10(7-13)5-11(4-9)8-13/h1-4,6-9,17-19H,5,10-12H2,(H,25,26,27);1-8,11,16-17H,9-10H2,(H,23,24,25);3*1-15H;9-11H,1-8H2,(H,15,16,17)/q;;3*+1;/p-3.

What are the key properties of 2-(adamantane-1-carbonyloxy)ethanesulfonate;1,1-difluoro-2-oxo-2-(15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenylmethoxy)ethanesulfonate;1,1-difluoro-4-(tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyloxy)butane-1-sulfonate;tris(triphenylsulfanium)?

2-(adamantane-1-carbonyloxy)ethanesulfonate;1,1-difluoro-2-oxo-2-(15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenylmethoxy)ethanesulfonate;1,1-difluoro-4-(tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyloxy)butane-1-sulfonate;tris(triphenylsulfanium) has a molecular weight of 1892.34 g/mol, XLogP of 22.35, 23 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(adamantane-1-carbonyloxy)ethanesulfonate;1,1-difluoro-2-oxo-2-(15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenylmethoxy)ethanesulfonate;1,1-difluoro-4-(tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyloxy)butane-1-sulfonate;tris(triphenylsulfanium) is sourced from PubChem (CID 158102985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).