bis(2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate);tris(2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate);bis(1-[4-(2-methoxyethoxy)naphthalen-1-yl]thiolan-1-ium);1,1,3,3,3-pentafluoro-2-(tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carbonyloxy)propane-1-sulfonate;10-phenyl-9H-thioxanthen-10-ium;4-(thiolan-1-ium-1-yl)naphthalen-1-ol;bis(1-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]thiolan-1-ium)

C183H202F30O37S12 — CID 158808458

About bis(2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate);tris(2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate);bis(1-[4-(2-methoxyethoxy)naphthalen-1-yl]thiolan-1-ium);1,1,3,3,3-pentafluoro-2-(tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carbonyloxy)propane-1-sulfonate;10-phenyl-9H-thioxanthen-10-ium;4-(thiolan-1-ium-1-yl)naphthalen-1-ol;bis(1-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]thiolan-1-ium)

bis(2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate);tris(2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate);bis(1-[4-(2-methoxyethoxy)naphthalen-1-yl]thiolan-1-ium);1,1,3,3,3-pentafluoro-2-(tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carbonyloxy)propane-1-sulfonate;10-phenyl-9H-thioxanthen-10-ium;4-(thiolan-1-ium-1-yl)naphthalen-1-ol;bis(1-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]thiolan-1-ium) (PubChem CID 158808458) has the molecular formula C183H202F30O37S12 and a molecular weight of 3948.34 g/mol. Its IUPAC name is bis(2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate);tris(2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate);bis(1-[4-(2-methoxyethoxy)naphthalen-1-yl]thiolan-1-ium);1,1,3,3,3-pentafluoro-2-(tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carbonyloxy)propane-1-sulfonate;10-phenyl-9H-thioxanthen-10-ium;4-(thiolan-1-ium-1-yl)naphthalen-1-ol;bis(1-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]thiolan-1-ium).

Molecular Properties

• Compound Name: bis(2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate);tris(2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate);bis(1-[4-(2-methoxyethoxy)naphthalen-1-yl]thiolan-1-ium);1,1,3,3,3-pentafluoro-2-(tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carbonyloxy)propane-1-sulfonate;10-phenyl-9H-thioxanthen-10-ium;4-(thiolan-1-ium-1-yl)naphthalen-1-ol;bis(1-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]thiolan-1-ium)
• PubChem CID: 158808458
• Molecular Formula: C183H202F30O37S12
• Molecular Weight: 3948.34 g/mol
• Exact Mass: 3945.01
• IUPAC Name: bis(2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate);tris(2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate);bis(1-[4-(2-methoxyethoxy)naphthalen-1-yl]thiolan-1-ium);1,1,3,3,3-pentafluoro-2-(tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carbonyloxy)propane-1-sulfonate;10-phenyl-9H-thioxanthen-10-ium;4-(thiolan-1-ium-1-yl)naphthalen-1-ol;bis(1-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]thiolan-1-ium)
• SMILES: COCCOc1ccc([S+]2CCCC2)c2ccccc12.COCCOc1ccc([S+]2CCCC2)c2ccccc12.FC(F)(F)COc1ccc([S+]2CCCC2)c2ccccc12.FC(F)(F)COc1ccc([S+]2CCCC2)c2ccccc12.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-])C1CC2CC1C1C3C=CC(C3)C21.O=C(OCC(F)(F)S(=O)(=O)[O-])C12CC3CC(CC(C3)C1)C2.O=C(OCC(F)(F)S(=O)(=O)[O-])C12CC3CC(CC(C3)C1)C2.Oc1ccc([S+]2CCCC2)c2ccccc12.c1ccc([S+]2c3ccccc3Cc3ccccc32)cc1
• InChI: InChI=1S/C19H15S.2C17H21O2S.C16H17F5O5S.2C16H16F3OS.3C14H17F5O5S.C14H14OS.2C13H18F2O5S/c1-2-10-17(11-3-1)20-18-12-6-4-8-15(18)14-16-9-5-7-13-19(16)20;2*1-18-10-11-19-16-8-9-17(20-12-4-5-13-20)15-7-3-2-6-14(15)16;17-15(18,19)14(16(20,21)27(23,24)25)26-13(22)10-5-8-4-9(10)12-7-2-1-6(3-7)11(8)12;2*17-16(18,19)11-20-14-7-8-15(21-9-3-4-10-21)13-6-2-1-5-12(13)14;3*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;15-13-7-8-14(16-9-3-4-10-16)12-6-2-1-5-11(12)13;2*14-13(15,21(17,18)19)7-20-11(16)12-4-8-1-9(5-12)3-10(2-8)6-12/h1-13H,14H2;2*2-3,6-9H,4-5,10-13H2,1H3;1-2,6-12,14H,3-5H2,(H,23,24,25);2*1-2,5-8H,3-4,9-11H2;3*7-10H,1-6H2,(H,21,22,23);1-2,5-8H,3-4,9-10H2;2*8-10H,1-7H2,(H,17,18,19)/q3*+1;;2*+1;;;;;;/p-5
• InChIKey: IUJKKMSCGOPDGP-UHFFFAOYSA-I
• XLogP: 39.28
• TPSA: 576.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 37
• Rotatable Bonds: 42
• Heavy Atoms: 262
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3948.34
LogP ≤ 5	39.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	37

Frequently Asked Questions

What is the IUPAC name of bis(2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate);tris(2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate);bis(1-[4-(2-methoxyethoxy)naphthalen-1-yl]thiolan-1-ium);1,1,3,3,3-pentafluoro-2-(tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carbonyloxy)propane-1-sulfonate;10-phenyl-9H-thioxanthen-10-ium;4-(thiolan-1-ium-1-yl)naphthalen-1-ol;bis(1-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]thiolan-1-ium)?

The IUPAC name of bis(2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate);tris(2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate);bis(1-[4-(2-methoxyethoxy)naphthalen-1-yl]thiolan-1-ium);1,1,3,3,3-pentafluoro-2-(tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carbonyloxy)propane-1-sulfonate;10-phenyl-9H-thioxanthen-10-ium;4-(thiolan-1-ium-1-yl)naphthalen-1-ol;bis(1-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]thiolan-1-ium) (CID 158808458) is bis(2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate);tris(2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate);bis(1-[4-(2-methoxyethoxy)naphthalen-1-yl]thiolan-1-ium);1,1,3,3,3-pentafluoro-2-(tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carbonyloxy)propane-1-sulfonate;10-phenyl-9H-thioxanthen-10-ium;4-(thiolan-1-ium-1-yl)naphthalen-1-ol;bis(1-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]thiolan-1-ium).

What is the SMILES notation for bis(2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate);tris(2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate);bis(1-[4-(2-methoxyethoxy)naphthalen-1-yl]thiolan-1-ium);1,1,3,3,3-pentafluoro-2-(tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carbonyloxy)propane-1-sulfonate;10-phenyl-9H-thioxanthen-10-ium;4-(thiolan-1-ium-1-yl)naphthalen-1-ol;bis(1-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]thiolan-1-ium)?

The canonical SMILES for bis(2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate);tris(2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate);bis(1-[4-(2-methoxyethoxy)naphthalen-1-yl]thiolan-1-ium);1,1,3,3,3-pentafluoro-2-(tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carbonyloxy)propane-1-sulfonate;10-phenyl-9H-thioxanthen-10-ium;4-(thiolan-1-ium-1-yl)naphthalen-1-ol;bis(1-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]thiolan-1-ium) is COCCOc1ccc([S+]2CCCC2)c2ccccc12.COCCOc1ccc([S+]2CCCC2)c2ccccc12.FC(F)(F)COc1ccc([S+]2CCCC2)c2ccccc12.FC(F)(F)COc1ccc([S+]2CCCC2)c2ccccc12.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-])C1CC2CC1C1C3C=CC(C3)C21.O=C(OCC(F)(F)S(=O)(=O)[O-])C12CC3CC(CC(C3)C1)C2.O=C(OCC(F)(F)S(=O)(=O)[O-])C12CC3CC(CC(C3)C1)C2.Oc1ccc([S+]2CCCC2)c2ccccc12.c1ccc([S+]2c3ccccc3Cc3ccccc32)cc1.

What is the InChIKey of bis(2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate);tris(2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate);bis(1-[4-(2-methoxyethoxy)naphthalen-1-yl]thiolan-1-ium);1,1,3,3,3-pentafluoro-2-(tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carbonyloxy)propane-1-sulfonate;10-phenyl-9H-thioxanthen-10-ium;4-(thiolan-1-ium-1-yl)naphthalen-1-ol;bis(1-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]thiolan-1-ium)?

The InChIKey is IUJKKMSCGOPDGP-UHFFFAOYSA-I. The full InChI is InChI=1S/C19H15S.2C17H21O2S.C16H17F5O5S.2C16H16F3OS.3C14H17F5O5S.C14H14OS.2C13H18F2O5S/c1-2-10-17(11-3-1)20-18-12-6-4-8-15(18)14-16-9-5-7-13-19(16)20;2*1-18-10-11-19-16-8-9-17(20-12-4-5-13-20)15-7-3-2-6-14(15)16;17-15(18,19)14(16(20,21)27(23,24)25)26-13(22)10-5-8-4-9(10)12-7-2-1-6(3-7)11(8)12;2*17-16(18,19)11-20-14-7-8-15(21-9-3-4-10-21)13-6-2-1-5-12(13)14;3*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;15-13-7-8-14(16-9-3-4-10-16)12-6-2-1-5-11(12)13;2*14-13(15,21(17,18)19)7-20-11(16)12-4-8-1-9(5-12)3-10(2-8)6-12/h1-13H,14H2;2*2-3,6-9H,4-5,10-13H2,1H3;1-2,6-12,14H,3-5H2,(H,23,24,25);2*1-2,5-8H,3-4,9-11H2;3*7-10H,1-6H2,(H,21,22,23);1-2,5-8H,3-4,9-10H2;2*8-10H,1-7H2,(H,17,18,19)/q3*+1;;2*+1;;;;;;/p-5.

What are the key properties of bis(2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate);tris(2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate);bis(1-[4-(2-methoxyethoxy)naphthalen-1-yl]thiolan-1-ium);1,1,3,3,3-pentafluoro-2-(tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carbonyloxy)propane-1-sulfonate;10-phenyl-9H-thioxanthen-10-ium;4-(thiolan-1-ium-1-yl)naphthalen-1-ol;bis(1-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]thiolan-1-ium)?

bis(2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate);tris(2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate);bis(1-[4-(2-methoxyethoxy)naphthalen-1-yl]thiolan-1-ium);1,1,3,3,3-pentafluoro-2-(tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carbonyloxy)propane-1-sulfonate;10-phenyl-9H-thioxanthen-10-ium;4-(thiolan-1-ium-1-yl)naphthalen-1-ol;bis(1-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]thiolan-1-ium) has a molecular weight of 3948.34 g/mol, XLogP of 39.28, 42 rotatable bonds, 1 hydrogen bond donors, and 37 hydrogen bond acceptors.

Where does this data come from?

All data for bis(2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate);tris(2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate);bis(1-[4-(2-methoxyethoxy)naphthalen-1-yl]thiolan-1-ium);1,1,3,3,3-pentafluoro-2-(tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carbonyloxy)propane-1-sulfonate;10-phenyl-9H-thioxanthen-10-ium;4-(thiolan-1-ium-1-yl)naphthalen-1-ol;bis(1-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]thiolan-1-ium) is sourced from PubChem (CID 158808458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).