2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;1-adamantylmethyl 2,2-difluoropropanoate;1-(4-tert-butylphenyl)thiolan-1-ium;1-(4-methoxyphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;(4-methoxyphenyl)-diphenylsulfanium;1,1,1,3,3-pentafluorobutan-2-yl adamantane-1-carboxylate

C92H119F9O13S4+2 — CID 161117881

About 2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;1-adamantylmethyl 2,2-difluoropropanoate;1-(4-tert-butylphenyl)thiolan-1-ium;1-(4-methoxyphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;(4-methoxyphenyl)-diphenylsulfanium;1,1,1,3,3-pentafluorobutan-2-yl adamantane-1-carboxylate

2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;1-adamantylmethyl 2,2-difluoropropanoate;1-(4-tert-butylphenyl)thiolan-1-ium;1-(4-methoxyphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;(4-methoxyphenyl)-diphenylsulfanium;1,1,1,3,3-pentafluorobutan-2-yl adamantane-1-carboxylate (PubChem CID 161117881) has the molecular formula C92H119F9O13S4+2 and a molecular weight of 1732.20 g/mol. Its IUPAC name is 2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;1-adamantylmethyl 2,2-difluoropropanoate;1-(4-tert-butylphenyl)thiolan-1-ium;1-(4-methoxyphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;(4-methoxyphenyl)-diphenylsulfanium;1,1,1,3,3-pentafluorobutan-2-yl adamantane-1-carboxylate.

Molecular Properties

• Compound Name: 2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;1-adamantylmethyl 2,2-difluoropropanoate;1-(4-tert-butylphenyl)thiolan-1-ium;1-(4-methoxyphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;(4-methoxyphenyl)-diphenylsulfanium;1,1,1,3,3-pentafluorobutan-2-yl adamantane-1-carboxylate
• PubChem CID: 161117881
• Molecular Formula: C92H119F9O13S4+2
• Molecular Weight: 1732.20 g/mol
• Exact Mass: 1730.74
• IUPAC Name: 2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;1-adamantylmethyl 2,2-difluoropropanoate;1-(4-tert-butylphenyl)thiolan-1-ium;1-(4-methoxyphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;(4-methoxyphenyl)-diphenylsulfanium;1,1,1,3,3-pentafluorobutan-2-yl adamantane-1-carboxylate
• SMILES: CC(C)(C)c1ccc([S+]2CCCC2)cc1.CC(F)(F)C(=O)OCC12CC3CC(CC(C3)C1)C2.CC(F)(F)C(OC(=O)C12CC3CC(CC(C3)C1)C2)C(F)(F)F.COc1ccc(C(=O)C([S+]2CCOCC2)C(C)(C)C)cc1.COc1ccc([S+](c2ccccc2)c2ccccc2)cc1.O=C(OCC(F)(F)S(=O)(=O)[O-])C12CC3CC(CC(C3)C1)C2
• InChI: InChI=1S/C19H17OS.C17H25O3S.C15H19F5O2.C14H20F2O2.C14H21S.C13H18F2O5S/c1-20-16-12-14-19(15-13-16)21(17-8-4-2-5-9-17)18-10-6-3-7-11-18;1-17(2,3)16(21-11-9-20-10-12-21)15(18)13-5-7-14(19-4)8-6-13;1-13(16,17)11(15(18,19)20)22-12(21)14-5-8-2-9(6-14)4-10(3-8)7-14;1-13(15,16)12(17)18-8-14-5-9-2-10(6-14)4-11(3-9)7-14;1-14(2,3)12-6-8-13(9-7-12)15-10-4-5-11-15;14-13(15,21(17,18)19)7-20-11(16)12-4-8-1-9(5-12)3-10(2-8)6-12/h2-15H,1H3;5-8,16H,9-12H2,1-4H3;8-11H,2-7H2,1H3;9-11H,2-8H2,1H3;6-9H,4-5,10-11H2,1-3H3;8-10H,1-7H2,(H,17,18,19)/q2*+1;;;+1;/p-1
• InChIKey: UKODKHDFZJXVGD-UHFFFAOYSA-M
• XLogP: 21.10
• TPSA: 180.86 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 19
• Heavy Atoms: 118
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1732.20
LogP ≤ 5	21.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

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-difluoroethanesulfonate;1-adamantylmethyl 2,2-difluoropropanoate;1-(4-tert-butylphenyl)thiolan-1-ium;1-(4-methoxyphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;(4-methoxyphenyl)-diphenylsulfanium;1,1,1,3,3-pentafluorobutan-2-yl adamantane-1-carboxylate?

The IUPAC name of 2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;1-adamantylmethyl 2,2-difluoropropanoate;1-(4-tert-butylphenyl)thiolan-1-ium;1-(4-methoxyphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;(4-methoxyphenyl)-diphenylsulfanium;1,1,1,3,3-pentafluorobutan-2-yl adamantane-1-carboxylate (CID 161117881) is 2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;1-adamantylmethyl 2,2-difluoropropanoate;1-(4-tert-butylphenyl)thiolan-1-ium;1-(4-methoxyphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;(4-methoxyphenyl)-diphenylsulfanium;1,1,1,3,3-pentafluorobutan-2-yl adamantane-1-carboxylate.

What is the SMILES notation for 2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;1-adamantylmethyl 2,2-difluoropropanoate;1-(4-tert-butylphenyl)thiolan-1-ium;1-(4-methoxyphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;(4-methoxyphenyl)-diphenylsulfanium;1,1,1,3,3-pentafluorobutan-2-yl adamantane-1-carboxylate?

The canonical SMILES for 2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;1-adamantylmethyl 2,2-difluoropropanoate;1-(4-tert-butylphenyl)thiolan-1-ium;1-(4-methoxyphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;(4-methoxyphenyl)-diphenylsulfanium;1,1,1,3,3-pentafluorobutan-2-yl adamantane-1-carboxylate is CC(C)(C)c1ccc([S+]2CCCC2)cc1.CC(F)(F)C(=O)OCC12CC3CC(CC(C3)C1)C2.CC(F)(F)C(OC(=O)C12CC3CC(CC(C3)C1)C2)C(F)(F)F.COc1ccc(C(=O)C([S+]2CCOCC2)C(C)(C)C)cc1.COc1ccc([S+](c2ccccc2)c2ccccc2)cc1.O=C(OCC(F)(F)S(=O)(=O)[O-])C12CC3CC(CC(C3)C1)C2.

What is the InChIKey of 2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;1-adamantylmethyl 2,2-difluoropropanoate;1-(4-tert-butylphenyl)thiolan-1-ium;1-(4-methoxyphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;(4-methoxyphenyl)-diphenylsulfanium;1,1,1,3,3-pentafluorobutan-2-yl adamantane-1-carboxylate?

The InChIKey is UKODKHDFZJXVGD-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H17OS.C17H25O3S.C15H19F5O2.C14H20F2O2.C14H21S.C13H18F2O5S/c1-20-16-12-14-19(15-13-16)21(17-8-4-2-5-9-17)18-10-6-3-7-11-18;1-17(2,3)16(21-11-9-20-10-12-21)15(18)13-5-7-14(19-4)8-6-13;1-13(16,17)11(15(18,19)20)22-12(21)14-5-8-2-9(6-14)4-10(3-8)7-14;1-13(15,16)12(17)18-8-14-5-9-2-10(6-14)4-11(3-9)7-14;1-14(2,3)12-6-8-13(9-7-12)15-10-4-5-11-15;14-13(15,21(17,18)19)7-20-11(16)12-4-8-1-9(5-12)3-10(2-8)6-12/h2-15H,1H3;5-8,16H,9-12H2,1-4H3;8-11H,2-7H2,1H3;9-11H,2-8H2,1H3;6-9H,4-5,10-11H2,1-3H3;8-10H,1-7H2,(H,17,18,19)/q2*+1;;;+1;/p-1.

What are the key properties of 2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;1-adamantylmethyl 2,2-difluoropropanoate;1-(4-tert-butylphenyl)thiolan-1-ium;1-(4-methoxyphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;(4-methoxyphenyl)-diphenylsulfanium;1,1,1,3,3-pentafluorobutan-2-yl adamantane-1-carboxylate?

2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;1-adamantylmethyl 2,2-difluoropropanoate;1-(4-tert-butylphenyl)thiolan-1-ium;1-(4-methoxyphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;(4-methoxyphenyl)-diphenylsulfanium;1,1,1,3,3-pentafluorobutan-2-yl adamantane-1-carboxylate has a molecular weight of 1732.20 g/mol, XLogP of 21.10, 19 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;1-adamantylmethyl 2,2-difluoropropanoate;1-(4-tert-butylphenyl)thiolan-1-ium;1-(4-methoxyphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;(4-methoxyphenyl)-diphenylsulfanium;1,1,1,3,3-pentafluorobutan-2-yl adamantane-1-carboxylate is sourced from PubChem (CID 161117881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).