1-adamantylmethyl 2,2-difluoropropanoate;bis(4-methoxyphenyl)-(4-methylphenyl)sulfanium;1-(4-tert-butylphenyl)thiolan-1-ium;[3,3-difluoro-2-(trifluoromethyl)butyl] adamantane-1-carboxylate;methane;1-(4-methoxyphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;2,3,3-trifluorobutyl pentacyclo[7.3.1.14,12.02,7.06,11]tetradecane-1-carboxylate

C102H137F10O11S3+3 — CID 159191859

About 1-adamantylmethyl 2,2-difluoropropanoate;bis(4-methoxyphenyl)-(4-methylphenyl)sulfanium;1-(4-tert-butylphenyl)thiolan-1-ium;[3,3-difluoro-2-(trifluoromethyl)butyl] adamantane-1-carboxylate;methane;1-(4-methoxyphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;2,3,3-trifluorobutyl pentacyclo[7.3.1.14,12.02,7.06,11]tetradecane-1-carboxylate

1-adamantylmethyl 2,2-difluoropropanoate;bis(4-methoxyphenyl)-(4-methylphenyl)sulfanium;1-(4-tert-butylphenyl)thiolan-1-ium;[3,3-difluoro-2-(trifluoromethyl)butyl] adamantane-1-carboxylate;methane;1-(4-methoxyphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;2,3,3-trifluorobutyl pentacyclo[7.3.1.14,12.02,7.06,11]tetradecane-1-carboxylate (PubChem CID 159191859) has the molecular formula C102H137F10O11S3+3 and a molecular weight of 1825.39 g/mol. Its IUPAC name is 1-adamantylmethyl 2,2-difluoropropanoate;bis(4-methoxyphenyl)-(4-methylphenyl)sulfanium;1-(4-tert-butylphenyl)thiolan-1-ium;[3,3-difluoro-2-(trifluoromethyl)butyl] adamantane-1-carboxylate;methane;1-(4-methoxyphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;2,3,3-trifluorobutyl pentacyclo[7.3.1.14,12.02,7.06,11]tetradecane-1-carboxylate.

Molecular Properties

• Compound Name: 1-adamantylmethyl 2,2-difluoropropanoate;bis(4-methoxyphenyl)-(4-methylphenyl)sulfanium;1-(4-tert-butylphenyl)thiolan-1-ium;[3,3-difluoro-2-(trifluoromethyl)butyl] adamantane-1-carboxylate;methane;1-(4-methoxyphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;2,3,3-trifluorobutyl pentacyclo[7.3.1.14,12.02,7.06,11]tetradecane-1-carboxylate
• PubChem CID: 159191859
• Molecular Formula: C102H137F10O11S3+3
• Molecular Weight: 1825.39 g/mol
• Exact Mass: 1823.91
• IUPAC Name: 1-adamantylmethyl 2,2-difluoropropanoate;bis(4-methoxyphenyl)-(4-methylphenyl)sulfanium;1-(4-tert-butylphenyl)thiolan-1-ium;[3,3-difluoro-2-(trifluoromethyl)butyl] adamantane-1-carboxylate;methane;1-(4-methoxyphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;2,3,3-trifluorobutyl pentacyclo[7.3.1.14,12.02,7.06,11]tetradecane-1-carboxylate
• SMILES: C.CC(C)(C)c1ccc([S+]2CCCC2)cc1.CC(F)(F)C(=O)OCC12CC3CC(CC(C3)C1)C2.CC(F)(F)C(COC(=O)C12CC3CC(CC(C3)C1)C2)C(F)(F)F.CC(F)(F)C(F)COC(=O)C12CC3CC4C5CC(CC41)CC2C5C3.COc1ccc(C(=O)C([S+]2CCOCC2)C(C)(C)C)cc1.COc1ccc([S+](c2ccc(C)cc2)c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C21H21O2S.C19H25F3O2.C17H25O3S.C16H21F5O2.C14H20F2O2.C14H21S.CH4/c1-16-4-10-19(11-5-16)24(20-12-6-17(22-2)7-13-20)21-14-8-18(23-3)9-15-21;1-18(21,22)16(20)8-24-17(23)19-7-10-3-12-11-2-9(5-14(12)19)6-15(19)13(11)4-10;1-17(2,3)16(21-11-9-20-10-12-21)15(18)13-5-7-14(19-4)8-6-13;1-14(17,18)12(16(19,20)21)8-23-13(22)15-5-9-2-10(6-15)4-11(3-9)7-15;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;/h4-15H,1-3H3;9-16H,2-8H2,1H3;5-8,16H,9-12H2,1-4H3;9-12H,2-8H2,1H3;9-11H,2-8H2,1H3;6-9H,4-5,10-11H2,1-3H3;1H4/q+1;;+1;;;+1
• InChIKey: KOEKPPMOSUBOCR-UHFFFAOYSA-N
• XLogP: 24.65
• TPSA: 132.89 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 21
• Heavy Atoms: 126
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1825.39
LogP ≤ 5	24.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-adamantylmethyl 2,2-difluoropropanoate;bis(4-methoxyphenyl)-(4-methylphenyl)sulfanium;1-(4-tert-butylphenyl)thiolan-1-ium;[3,3-difluoro-2-(trifluoromethyl)butyl] adamantane-1-carboxylate;methane;1-(4-methoxyphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;2,3,3-trifluorobutyl pentacyclo[7.3.1.14,12.02,7.06,11]tetradecane-1-carboxylate?

The IUPAC name of 1-adamantylmethyl 2,2-difluoropropanoate;bis(4-methoxyphenyl)-(4-methylphenyl)sulfanium;1-(4-tert-butylphenyl)thiolan-1-ium;[3,3-difluoro-2-(trifluoromethyl)butyl] adamantane-1-carboxylate;methane;1-(4-methoxyphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;2,3,3-trifluorobutyl pentacyclo[7.3.1.14,12.02,7.06,11]tetradecane-1-carboxylate (CID 159191859) is 1-adamantylmethyl 2,2-difluoropropanoate;bis(4-methoxyphenyl)-(4-methylphenyl)sulfanium;1-(4-tert-butylphenyl)thiolan-1-ium;[3,3-difluoro-2-(trifluoromethyl)butyl] adamantane-1-carboxylate;methane;1-(4-methoxyphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;2,3,3-trifluorobutyl pentacyclo[7.3.1.14,12.02,7.06,11]tetradecane-1-carboxylate.

What is the SMILES notation for 1-adamantylmethyl 2,2-difluoropropanoate;bis(4-methoxyphenyl)-(4-methylphenyl)sulfanium;1-(4-tert-butylphenyl)thiolan-1-ium;[3,3-difluoro-2-(trifluoromethyl)butyl] adamantane-1-carboxylate;methane;1-(4-methoxyphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;2,3,3-trifluorobutyl pentacyclo[7.3.1.14,12.02,7.06,11]tetradecane-1-carboxylate?

The canonical SMILES for 1-adamantylmethyl 2,2-difluoropropanoate;bis(4-methoxyphenyl)-(4-methylphenyl)sulfanium;1-(4-tert-butylphenyl)thiolan-1-ium;[3,3-difluoro-2-(trifluoromethyl)butyl] adamantane-1-carboxylate;methane;1-(4-methoxyphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;2,3,3-trifluorobutyl pentacyclo[7.3.1.14,12.02,7.06,11]tetradecane-1-carboxylate is C.CC(C)(C)c1ccc([S+]2CCCC2)cc1.CC(F)(F)C(=O)OCC12CC3CC(CC(C3)C1)C2.CC(F)(F)C(COC(=O)C12CC3CC(CC(C3)C1)C2)C(F)(F)F.CC(F)(F)C(F)COC(=O)C12CC3CC4C5CC(CC41)CC2C5C3.COc1ccc(C(=O)C([S+]2CCOCC2)C(C)(C)C)cc1.COc1ccc([S+](c2ccc(C)cc2)c2ccc(OC)cc2)cc1.

What is the InChIKey of 1-adamantylmethyl 2,2-difluoropropanoate;bis(4-methoxyphenyl)-(4-methylphenyl)sulfanium;1-(4-tert-butylphenyl)thiolan-1-ium;[3,3-difluoro-2-(trifluoromethyl)butyl] adamantane-1-carboxylate;methane;1-(4-methoxyphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;2,3,3-trifluorobutyl pentacyclo[7.3.1.14,12.02,7.06,11]tetradecane-1-carboxylate?

The InChIKey is KOEKPPMOSUBOCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21O2S.C19H25F3O2.C17H25O3S.C16H21F5O2.C14H20F2O2.C14H21S.CH4/c1-16-4-10-19(11-5-16)24(20-12-6-17(22-2)7-13-20)21-14-8-18(23-3)9-15-21;1-18(21,22)16(20)8-24-17(23)19-7-10-3-12-11-2-9(5-14(12)19)6-15(19)13(11)4-10;1-17(2,3)16(21-11-9-20-10-12-21)15(18)13-5-7-14(19-4)8-6-13;1-14(17,18)12(16(19,20)21)8-23-13(22)15-5-9-2-10(6-15)4-11(3-9)7-15;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;/h4-15H,1-3H3;9-16H,2-8H2,1H3;5-8,16H,9-12H2,1-4H3;9-12H,2-8H2,1H3;9-11H,2-8H2,1H3;6-9H,4-5,10-11H2,1-3H3;1H4/q+1;;+1;;;+1;.

What are the key properties of 1-adamantylmethyl 2,2-difluoropropanoate;bis(4-methoxyphenyl)-(4-methylphenyl)sulfanium;1-(4-tert-butylphenyl)thiolan-1-ium;[3,3-difluoro-2-(trifluoromethyl)butyl] adamantane-1-carboxylate;methane;1-(4-methoxyphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;2,3,3-trifluorobutyl pentacyclo[7.3.1.14,12.02,7.06,11]tetradecane-1-carboxylate?

1-adamantylmethyl 2,2-difluoropropanoate;bis(4-methoxyphenyl)-(4-methylphenyl)sulfanium;1-(4-tert-butylphenyl)thiolan-1-ium;[3,3-difluoro-2-(trifluoromethyl)butyl] adamantane-1-carboxylate;methane;1-(4-methoxyphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;2,3,3-trifluorobutyl pentacyclo[7.3.1.14,12.02,7.06,11]tetradecane-1-carboxylate has a molecular weight of 1825.39 g/mol, XLogP of 24.65, 21 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-adamantylmethyl 2,2-difluoropropanoate;bis(4-methoxyphenyl)-(4-methylphenyl)sulfanium;1-(4-tert-butylphenyl)thiolan-1-ium;[3,3-difluoro-2-(trifluoromethyl)butyl] adamantane-1-carboxylate;methane;1-(4-methoxyphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;2,3,3-trifluorobutyl pentacyclo[7.3.1.14,12.02,7.06,11]tetradecane-1-carboxylate is sourced from PubChem (CID 159191859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).