2-(2-bicyclo[2.2.1]heptanylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;2-(cyclohexylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;1,1-difluoro-2-(3-hydroxyhexoxy)-2-oxoethanesulfonate;1,1-difluoro-2-[2-(5-hydroxynaphthalen-1-yl)oxyethoxy]-2-oxoethanesulfonate;tetrakis(triphenylsulfanium)

C113H110F8O23S8 — CID 158067468

About 2-(2-bicyclo[2.2.1]heptanylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;2-(cyclohexylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;1,1-difluoro-2-(3-hydroxyhexoxy)-2-oxoethanesulfonate;1,1-difluoro-2-[2-(5-hydroxynaphthalen-1-yl)oxyethoxy]-2-oxoethanesulfonate;tetrakis(triphenylsulfanium)

2-(2-bicyclo[2.2.1]heptanylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;2-(cyclohexylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;1,1-difluoro-2-(3-hydroxyhexoxy)-2-oxoethanesulfonate;1,1-difluoro-2-[2-(5-hydroxynaphthalen-1-yl)oxyethoxy]-2-oxoethanesulfonate;tetrakis(triphenylsulfanium) (PubChem CID 158067468) has the molecular formula C113H110F8O23S8 and a molecular weight of 2244.62 g/mol. Its IUPAC name is 2-(2-bicyclo[2.2.1]heptanylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;2-(cyclohexylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;1,1-difluoro-2-(3-hydroxyhexoxy)-2-oxoethanesulfonate;1,1-difluoro-2-[2-(5-hydroxynaphthalen-1-yl)oxyethoxy]-2-oxoethanesulfonate;tetrakis(triphenylsulfanium).

Molecular Properties

• Compound Name: 2-(2-bicyclo[2.2.1]heptanylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;2-(cyclohexylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;1,1-difluoro-2-(3-hydroxyhexoxy)-2-oxoethanesulfonate;1,1-difluoro-2-[2-(5-hydroxynaphthalen-1-yl)oxyethoxy]-2-oxoethanesulfonate;tetrakis(triphenylsulfanium)
• PubChem CID: 158067468
• Molecular Formula: C113H110F8O23S8
• Molecular Weight: 2244.62 g/mol
• Exact Mass: 2242.51
• IUPAC Name: 2-(2-bicyclo[2.2.1]heptanylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;2-(cyclohexylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;1,1-difluoro-2-(3-hydroxyhexoxy)-2-oxoethanesulfonate;1,1-difluoro-2-[2-(5-hydroxynaphthalen-1-yl)oxyethoxy]-2-oxoethanesulfonate;tetrakis(triphenylsulfanium)
• SMILES: CCCC(O)CCOC(=O)C(F)(F)S(=O)(=O)[O-].O=C(OCC1CC2CCC1C2)C(F)(F)S(=O)(=O)[O-].O=C(OCC1CCCCC1)C(F)(F)S(=O)(=O)[O-].O=C(OCCOc1cccc2c(O)cccc12)C(F)(F)S(=O)(=O)[O-].c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/4C18H15S.C14H12F2O7S.C10H14F2O5S.C9H14F2O5S.C8H14F2O6S/c4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;15-14(16,24(19,20)21)13(18)23-8-7-22-12-6-2-3-9-10(12)4-1-5-11(9)17;11-10(12,18(14,15)16)9(13)17-5-8-4-6-1-2-7(8)3-6;10-9(11,17(13,14)15)8(12)16-6-7-4-2-1-3-5-7;1-2-3-6(11)4-5-16-7(12)8(9,10)17(13,14)15/h4*1-15H;1-6,17H,7-8H2,(H,19,20,21);6-8H,1-5H2,(H,14,15,16);7H,1-6H2,(H,13,14,15);6,11H,2-5H2,1H3,(H,13,14,15)/q4*+1;;;;/p-4
• InChIKey: FLKGRVDJHMONRB-UHFFFAOYSA-J
• XLogP: 23.30
• TPSA: 383.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 23
• Rotatable Bonds: 33
• Heavy Atoms: 152
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2244.62
LogP ≤ 5	23.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	23

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-(2-bicyclo[2.2.1]heptanylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;2-(cyclohexylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;1,1-difluoro-2-(3-hydroxyhexoxy)-2-oxoethanesulfonate;1,1-difluoro-2-[2-(5-hydroxynaphthalen-1-yl)oxyethoxy]-2-oxoethanesulfonate;tetrakis(triphenylsulfanium)?

The IUPAC name of 2-(2-bicyclo[2.2.1]heptanylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;2-(cyclohexylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;1,1-difluoro-2-(3-hydroxyhexoxy)-2-oxoethanesulfonate;1,1-difluoro-2-[2-(5-hydroxynaphthalen-1-yl)oxyethoxy]-2-oxoethanesulfonate;tetrakis(triphenylsulfanium) (CID 158067468) is 2-(2-bicyclo[2.2.1]heptanylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;2-(cyclohexylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;1,1-difluoro-2-(3-hydroxyhexoxy)-2-oxoethanesulfonate;1,1-difluoro-2-[2-(5-hydroxynaphthalen-1-yl)oxyethoxy]-2-oxoethanesulfonate;tetrakis(triphenylsulfanium).

What is the SMILES notation for 2-(2-bicyclo[2.2.1]heptanylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;2-(cyclohexylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;1,1-difluoro-2-(3-hydroxyhexoxy)-2-oxoethanesulfonate;1,1-difluoro-2-[2-(5-hydroxynaphthalen-1-yl)oxyethoxy]-2-oxoethanesulfonate;tetrakis(triphenylsulfanium)?

The canonical SMILES for 2-(2-bicyclo[2.2.1]heptanylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;2-(cyclohexylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;1,1-difluoro-2-(3-hydroxyhexoxy)-2-oxoethanesulfonate;1,1-difluoro-2-[2-(5-hydroxynaphthalen-1-yl)oxyethoxy]-2-oxoethanesulfonate;tetrakis(triphenylsulfanium) is CCCC(O)CCOC(=O)C(F)(F)S(=O)(=O)[O-].O=C(OCC1CC2CCC1C2)C(F)(F)S(=O)(=O)[O-].O=C(OCC1CCCCC1)C(F)(F)S(=O)(=O)[O-].O=C(OCCOc1cccc2c(O)cccc12)C(F)(F)S(=O)(=O)[O-].c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.

What is the InChIKey of 2-(2-bicyclo[2.2.1]heptanylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;2-(cyclohexylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;1,1-difluoro-2-(3-hydroxyhexoxy)-2-oxoethanesulfonate;1,1-difluoro-2-[2-(5-hydroxynaphthalen-1-yl)oxyethoxy]-2-oxoethanesulfonate;tetrakis(triphenylsulfanium)?

The InChIKey is FLKGRVDJHMONRB-UHFFFAOYSA-J. The full InChI is InChI=1S/4C18H15S.C14H12F2O7S.C10H14F2O5S.C9H14F2O5S.C8H14F2O6S/c4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;15-14(16,24(19,20)21)13(18)23-8-7-22-12-6-2-3-9-10(12)4-1-5-11(9)17;11-10(12,18(14,15)16)9(13)17-5-8-4-6-1-2-7(8)3-6;10-9(11,17(13,14)15)8(12)16-6-7-4-2-1-3-5-7;1-2-3-6(11)4-5-16-7(12)8(9,10)17(13,14)15/h4*1-15H;1-6,17H,7-8H2,(H,19,20,21);6-8H,1-5H2,(H,14,15,16);7H,1-6H2,(H,13,14,15);6,11H,2-5H2,1H3,(H,13,14,15)/q4*+1;;;;/p-4.

What are the key properties of 2-(2-bicyclo[2.2.1]heptanylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;2-(cyclohexylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;1,1-difluoro-2-(3-hydroxyhexoxy)-2-oxoethanesulfonate;1,1-difluoro-2-[2-(5-hydroxynaphthalen-1-yl)oxyethoxy]-2-oxoethanesulfonate;tetrakis(triphenylsulfanium)?

2-(2-bicyclo[2.2.1]heptanylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;2-(cyclohexylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;1,1-difluoro-2-(3-hydroxyhexoxy)-2-oxoethanesulfonate;1,1-difluoro-2-[2-(5-hydroxynaphthalen-1-yl)oxyethoxy]-2-oxoethanesulfonate;tetrakis(triphenylsulfanium) has a molecular weight of 2244.62 g/mol, XLogP of 23.30, 33 rotatable bonds, 2 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-bicyclo[2.2.1]heptanylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;2-(cyclohexylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;1,1-difluoro-2-(3-hydroxyhexoxy)-2-oxoethanesulfonate;1,1-difluoro-2-[2-(5-hydroxynaphthalen-1-yl)oxyethoxy]-2-oxoethanesulfonate;tetrakis(triphenylsulfanium) is sourced from PubChem (CID 158067468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).