bis(2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate);bis(2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate);2-(1-adamantyloxy)-1,1-difluoro-2-oxoethanesulfonate;1-(4-butoxynaphthalen-1-yl)thian-1-ium;1-(4-tert-butylphenyl)thian-1-ium;1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonylpropane-1-sulfonate;4-[4-(2-methoxyethoxy)naphthalen-1-yl]-1,4-oxathian-4-ium;1-[4-(2-methoxyethoxy)naphthalen-1-yl]thian-1-ium;1-[4-(2-methoxyethoxy)naphthalen-1-yl]thiolan-1-ium;1-naphthalen-1-ylthian-1-ium

C175H221F22NO38S13 — CID 157141932

About bis(2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate);bis(2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate);2-(1-adamantyloxy)-1,1-difluoro-2-oxoethanesulfonate;1-(4-butoxynaphthalen-1-yl)thian-1-ium;1-(4-tert-butylphenyl)thian-1-ium;1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonylpropane-1-sulfonate;4-[4-(2-methoxyethoxy)naphthalen-1-yl]-1,4-oxathian-4-ium;1-[4-(2-methoxyethoxy)naphthalen-1-yl]thian-1-ium;1-[4-(2-methoxyethoxy)naphthalen-1-yl]thiolan-1-ium;1-naphthalen-1-ylthian-1-ium

bis(2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate);bis(2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate);2-(1-adamantyloxy)-1,1-difluoro-2-oxoethanesulfonate;1-(4-butoxynaphthalen-1-yl)thian-1-ium;1-(4-tert-butylphenyl)thian-1-ium;1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonylpropane-1-sulfonate;4-[4-(2-methoxyethoxy)naphthalen-1-yl]-1,4-oxathian-4-ium;1-[4-(2-methoxyethoxy)naphthalen-1-yl]thian-1-ium;1-[4-(2-methoxyethoxy)naphthalen-1-yl]thiolan-1-ium;1-naphthalen-1-ylthian-1-ium (PubChem CID 157141932) has the molecular formula C175H221F22NO38S13 and a molecular weight of 3781.49 g/mol. Its IUPAC name is bis(2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate);bis(2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate);2-(1-adamantyloxy)-1,1-difluoro-2-oxoethanesulfonate;1-(4-butoxynaphthalen-1-yl)thian-1-ium;1-(4-tert-butylphenyl)thian-1-ium;1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonylpropane-1-sulfonate;4-[4-(2-methoxyethoxy)naphthalen-1-yl]-1,4-oxathian-4-ium;1-[4-(2-methoxyethoxy)naphthalen-1-yl]thian-1-ium;1-[4-(2-methoxyethoxy)naphthalen-1-yl]thiolan-1-ium;1-naphthalen-1-ylthian-1-ium.

Molecular Properties

• Compound Name: bis(2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate);bis(2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate);2-(1-adamantyloxy)-1,1-difluoro-2-oxoethanesulfonate;1-(4-butoxynaphthalen-1-yl)thian-1-ium;1-(4-tert-butylphenyl)thian-1-ium;1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonylpropane-1-sulfonate;4-[4-(2-methoxyethoxy)naphthalen-1-yl]-1,4-oxathian-4-ium;1-[4-(2-methoxyethoxy)naphthalen-1-yl]thian-1-ium;1-[4-(2-methoxyethoxy)naphthalen-1-yl]thiolan-1-ium;1-naphthalen-1-ylthian-1-ium
• PubChem CID: 157141932
• Molecular Formula: C175H221F22NO38S13
• Molecular Weight: 3781.49 g/mol
• Exact Mass: 3778.14
• IUPAC Name: bis(2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate);bis(2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate);2-(1-adamantyloxy)-1,1-difluoro-2-oxoethanesulfonate;1-(4-butoxynaphthalen-1-yl)thian-1-ium;1-(4-tert-butylphenyl)thian-1-ium;1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonylpropane-1-sulfonate;4-[4-(2-methoxyethoxy)naphthalen-1-yl]-1,4-oxathian-4-ium;1-[4-(2-methoxyethoxy)naphthalen-1-yl]thian-1-ium;1-[4-(2-methoxyethoxy)naphthalen-1-yl]thiolan-1-ium;1-naphthalen-1-ylthian-1-ium
• SMILES: CC(C)(C)c1ccc([S+]2CCCCC2)cc1.CCCCOc1ccc([S+]2CCCCC2)c2ccccc12.COCCOc1ccc([S+]2CCCC2)c2ccccc12.COCCOc1ccc([S+]2CCCCC2)c2ccccc12.COCCOc1ccc([S+]2CCOCC2)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(OC12CC3CC(CC(C3)C1)C2)C(F)(F)S(=O)(=O)[O-].O=C(OCC12CC3CC(CC(C3)C1)C2)C(F)(F)S(=O)(=O)[O-].O=C(OCC12CC3CC(CC(C3)C1)C2)C(F)(F)S(=O)(=O)[O-].O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)N1CCCCC1.c1ccc2c([S+]3CCCCC3)cccc2c1
• InChI: InChI=1S/C19H25OS.C18H23O2S.C17H21O3S.C17H21O2S.C15H17S.C15H23S.2C14H17F5O5S.2C13H18F2O5S.C12H16F2O5S.C8H11F6NO5S2/c1-2-3-13-20-18-11-12-19(21-14-7-4-8-15-21)17-10-6-5-9-16(17)18;1-19-11-12-20-17-9-10-18(21-13-5-2-6-14-21)16-8-4-3-7-15(16)17;1-18-8-9-20-16-6-7-17(21-12-10-19-11-13-21)15-5-3-2-4-14(15)16;1-18-10-11-19-16-8-9-17(20-12-4-5-13-20)15-7-3-2-6-14(15)16;1-4-11-16(12-5-1)15-10-6-8-13-7-2-3-9-14(13)15;1-15(2,3)13-7-9-14(10-8-13)16-11-5-4-6-12-16;2*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;2*14-13(15,21(17,18)19)11(16)20-7-12-4-8-1-9(5-12)3-10(2-8)6-12;13-12(14,20(16,17)18)10(15)19-11-4-7-1-8(5-11)3-9(2-7)6-11;9-6(10,8(13,14)22(18,19)20)7(11,12)21(16,17)15-4-2-1-3-5-15/h5-6,9-12H,2-4,7-8,13-15H2,1H3;3-4,7-10H,2,5-6,11-14H2,1H3;2-7H,8-13H2,1H3;2-3,6-9H,4-5,10-13H2,1H3;2-3,6-10H,1,4-5,11-12H2;7-10H,4-6,11-12H2,1-3H3;2*7-10H,1-6H2,(H,21,22,23);2*8-10H,1-7H2,(H,17,18,19);7-9H,1-6H2,(H,16,17,18);1-5H2,(H,18,19,20)/q6*+1;;;;;;/p-6
• InChIKey: AKHCEIPPZNLNHK-UHFFFAOYSA-H
• XLogP: 36.06
• TPSA: 585.92 Ų
• H-Bond Acceptors: 38
• Rotatable Bonds: 46
• Heavy Atoms: 249
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3781.49
LogP ≤ 5	36.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	38

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': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis(2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate);bis(2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate);2-(1-adamantyloxy)-1,1-difluoro-2-oxoethanesulfonate;1-(4-butoxynaphthalen-1-yl)thian-1-ium;1-(4-tert-butylphenyl)thian-1-ium;1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonylpropane-1-sulfonate;4-[4-(2-methoxyethoxy)naphthalen-1-yl]-1,4-oxathian-4-ium;1-[4-(2-methoxyethoxy)naphthalen-1-yl]thian-1-ium;1-[4-(2-methoxyethoxy)naphthalen-1-yl]thiolan-1-ium;1-naphthalen-1-ylthian-1-ium?

The IUPAC name of bis(2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate);bis(2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate);2-(1-adamantyloxy)-1,1-difluoro-2-oxoethanesulfonate;1-(4-butoxynaphthalen-1-yl)thian-1-ium;1-(4-tert-butylphenyl)thian-1-ium;1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonylpropane-1-sulfonate;4-[4-(2-methoxyethoxy)naphthalen-1-yl]-1,4-oxathian-4-ium;1-[4-(2-methoxyethoxy)naphthalen-1-yl]thian-1-ium;1-[4-(2-methoxyethoxy)naphthalen-1-yl]thiolan-1-ium;1-naphthalen-1-ylthian-1-ium (CID 157141932) is bis(2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate);bis(2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate);2-(1-adamantyloxy)-1,1-difluoro-2-oxoethanesulfonate;1-(4-butoxynaphthalen-1-yl)thian-1-ium;1-(4-tert-butylphenyl)thian-1-ium;1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonylpropane-1-sulfonate;4-[4-(2-methoxyethoxy)naphthalen-1-yl]-1,4-oxathian-4-ium;1-[4-(2-methoxyethoxy)naphthalen-1-yl]thian-1-ium;1-[4-(2-methoxyethoxy)naphthalen-1-yl]thiolan-1-ium;1-naphthalen-1-ylthian-1-ium.

What is the SMILES notation for bis(2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate);bis(2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate);2-(1-adamantyloxy)-1,1-difluoro-2-oxoethanesulfonate;1-(4-butoxynaphthalen-1-yl)thian-1-ium;1-(4-tert-butylphenyl)thian-1-ium;1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonylpropane-1-sulfonate;4-[4-(2-methoxyethoxy)naphthalen-1-yl]-1,4-oxathian-4-ium;1-[4-(2-methoxyethoxy)naphthalen-1-yl]thian-1-ium;1-[4-(2-methoxyethoxy)naphthalen-1-yl]thiolan-1-ium;1-naphthalen-1-ylthian-1-ium?

The canonical SMILES for bis(2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate);bis(2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate);2-(1-adamantyloxy)-1,1-difluoro-2-oxoethanesulfonate;1-(4-butoxynaphthalen-1-yl)thian-1-ium;1-(4-tert-butylphenyl)thian-1-ium;1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonylpropane-1-sulfonate;4-[4-(2-methoxyethoxy)naphthalen-1-yl]-1,4-oxathian-4-ium;1-[4-(2-methoxyethoxy)naphthalen-1-yl]thian-1-ium;1-[4-(2-methoxyethoxy)naphthalen-1-yl]thiolan-1-ium;1-naphthalen-1-ylthian-1-ium is CC(C)(C)c1ccc([S+]2CCCCC2)cc1.CCCCOc1ccc([S+]2CCCCC2)c2ccccc12.COCCOc1ccc([S+]2CCCC2)c2ccccc12.COCCOc1ccc([S+]2CCCCC2)c2ccccc12.COCCOc1ccc([S+]2CCOCC2)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(OC12CC3CC(CC(C3)C1)C2)C(F)(F)S(=O)(=O)[O-].O=C(OCC12CC3CC(CC(C3)C1)C2)C(F)(F)S(=O)(=O)[O-].O=C(OCC12CC3CC(CC(C3)C1)C2)C(F)(F)S(=O)(=O)[O-].O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)N1CCCCC1.c1ccc2c([S+]3CCCCC3)cccc2c1.

What is the InChIKey of bis(2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate);bis(2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate);2-(1-adamantyloxy)-1,1-difluoro-2-oxoethanesulfonate;1-(4-butoxynaphthalen-1-yl)thian-1-ium;1-(4-tert-butylphenyl)thian-1-ium;1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonylpropane-1-sulfonate;4-[4-(2-methoxyethoxy)naphthalen-1-yl]-1,4-oxathian-4-ium;1-[4-(2-methoxyethoxy)naphthalen-1-yl]thian-1-ium;1-[4-(2-methoxyethoxy)naphthalen-1-yl]thiolan-1-ium;1-naphthalen-1-ylthian-1-ium?

The InChIKey is AKHCEIPPZNLNHK-UHFFFAOYSA-H. The full InChI is InChI=1S/C19H25OS.C18H23O2S.C17H21O3S.C17H21O2S.C15H17S.C15H23S.2C14H17F5O5S.2C13H18F2O5S.C12H16F2O5S.C8H11F6NO5S2/c1-2-3-13-20-18-11-12-19(21-14-7-4-8-15-21)17-10-6-5-9-16(17)18;1-19-11-12-20-17-9-10-18(21-13-5-2-6-14-21)16-8-4-3-7-15(16)17;1-18-8-9-20-16-6-7-17(21-12-10-19-11-13-21)15-5-3-2-4-14(15)16;1-18-10-11-19-16-8-9-17(20-12-4-5-13-20)15-7-3-2-6-14(15)16;1-4-11-16(12-5-1)15-10-6-8-13-7-2-3-9-14(13)15;1-15(2,3)13-7-9-14(10-8-13)16-11-5-4-6-12-16;2*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;2*14-13(15,21(17,18)19)11(16)20-7-12-4-8-1-9(5-12)3-10(2-8)6-12;13-12(14,20(16,17)18)10(15)19-11-4-7-1-8(5-11)3-9(2-7)6-11;9-6(10,8(13,14)22(18,19)20)7(11,12)21(16,17)15-4-2-1-3-5-15/h5-6,9-12H,2-4,7-8,13-15H2,1H3;3-4,7-10H,2,5-6,11-14H2,1H3;2-7H,8-13H2,1H3;2-3,6-9H,4-5,10-13H2,1H3;2-3,6-10H,1,4-5,11-12H2;7-10H,4-6,11-12H2,1-3H3;2*7-10H,1-6H2,(H,21,22,23);2*8-10H,1-7H2,(H,17,18,19);7-9H,1-6H2,(H,16,17,18);1-5H2,(H,18,19,20)/q6*+1;;;;;;/p-6.

What are the key properties of bis(2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate);bis(2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate);2-(1-adamantyloxy)-1,1-difluoro-2-oxoethanesulfonate;1-(4-butoxynaphthalen-1-yl)thian-1-ium;1-(4-tert-butylphenyl)thian-1-ium;1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonylpropane-1-sulfonate;4-[4-(2-methoxyethoxy)naphthalen-1-yl]-1,4-oxathian-4-ium;1-[4-(2-methoxyethoxy)naphthalen-1-yl]thian-1-ium;1-[4-(2-methoxyethoxy)naphthalen-1-yl]thiolan-1-ium;1-naphthalen-1-ylthian-1-ium?

bis(2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate);bis(2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate);2-(1-adamantyloxy)-1,1-difluoro-2-oxoethanesulfonate;1-(4-butoxynaphthalen-1-yl)thian-1-ium;1-(4-tert-butylphenyl)thian-1-ium;1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonylpropane-1-sulfonate;4-[4-(2-methoxyethoxy)naphthalen-1-yl]-1,4-oxathian-4-ium;1-[4-(2-methoxyethoxy)naphthalen-1-yl]thian-1-ium;1-[4-(2-methoxyethoxy)naphthalen-1-yl]thiolan-1-ium;1-naphthalen-1-ylthian-1-ium has a molecular weight of 3781.49 g/mol, XLogP of 36.06, 46 rotatable bonds, 0 hydrogen bond donors, and 38 hydrogen bond acceptors.

Where does this data come from?

All data for bis(2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate);bis(2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate);2-(1-adamantyloxy)-1,1-difluoro-2-oxoethanesulfonate;1-(4-butoxynaphthalen-1-yl)thian-1-ium;1-(4-tert-butylphenyl)thian-1-ium;1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonylpropane-1-sulfonate;4-[4-(2-methoxyethoxy)naphthalen-1-yl]-1,4-oxathian-4-ium;1-[4-(2-methoxyethoxy)naphthalen-1-yl]thian-1-ium;1-[4-(2-methoxyethoxy)naphthalen-1-yl]thiolan-1-ium;1-naphthalen-1-ylthian-1-ium is sourced from PubChem (CID 157141932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).