4-(adamantane-1-carbonyloxy)-1,1-difluorobutane-1-sulfonate;2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;4-[4-(cyclohexylmethoxy)naphthalen-1-yl]-1,4-oxathian-4-ium;1,1-difluoro-2-(4-hydroxyadamantane-1-carbonyl)oxyethanesulfonate;1,1-difluoro-2-(4-oxoadamantane-1-carbonyl)oxyethanesulfonate;bis(1-(4-methoxyphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one);triphenylsulfanium

C127H162F8O30S8 — CID 158418077

About 4-(adamantane-1-carbonyloxy)-1,1-difluorobutane-1-sulfonate;2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;4-[4-(cyclohexylmethoxy)naphthalen-1-yl]-1,4-oxathian-4-ium;1,1-difluoro-2-(4-hydroxyadamantane-1-carbonyl)oxyethanesulfonate;1,1-difluoro-2-(4-oxoadamantane-1-carbonyl)oxyethanesulfonate;bis(1-(4-methoxyphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one);triphenylsulfanium

4-(adamantane-1-carbonyloxy)-1,1-difluorobutane-1-sulfonate;2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;4-[4-(cyclohexylmethoxy)naphthalen-1-yl]-1,4-oxathian-4-ium;1,1-difluoro-2-(4-hydroxyadamantane-1-carbonyl)oxyethanesulfonate;1,1-difluoro-2-(4-oxoadamantane-1-carbonyl)oxyethanesulfonate;bis(1-(4-methoxyphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one);triphenylsulfanium (PubChem CID 158418077) has the molecular formula C127H162F8O30S8 and a molecular weight of 2577.18 g/mol. Its IUPAC name is 4-(adamantane-1-carbonyloxy)-1,1-difluorobutane-1-sulfonate;2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;4-[4-(cyclohexylmethoxy)naphthalen-1-yl]-1,4-oxathian-4-ium;1,1-difluoro-2-(4-hydroxyadamantane-1-carbonyl)oxyethanesulfonate;1,1-difluoro-2-(4-oxoadamantane-1-carbonyl)oxyethanesulfonate;bis(1-(4-methoxyphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one);triphenylsulfanium.

Molecular Properties

• Compound Name: 4-(adamantane-1-carbonyloxy)-1,1-difluorobutane-1-sulfonate;2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;4-[4-(cyclohexylmethoxy)naphthalen-1-yl]-1,4-oxathian-4-ium;1,1-difluoro-2-(4-hydroxyadamantane-1-carbonyl)oxyethanesulfonate;1,1-difluoro-2-(4-oxoadamantane-1-carbonyl)oxyethanesulfonate;bis(1-(4-methoxyphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one);triphenylsulfanium
• PubChem CID: 158418077
• Molecular Formula: C127H162F8O30S8
• Molecular Weight: 2577.18 g/mol
• Exact Mass: 2574.88
• IUPAC Name: 4-(adamantane-1-carbonyloxy)-1,1-difluorobutane-1-sulfonate;2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;4-[4-(cyclohexylmethoxy)naphthalen-1-yl]-1,4-oxathian-4-ium;1,1-difluoro-2-(4-hydroxyadamantane-1-carbonyl)oxyethanesulfonate;1,1-difluoro-2-(4-oxoadamantane-1-carbonyl)oxyethanesulfonate;bis(1-(4-methoxyphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one);triphenylsulfanium
• SMILES: COc1ccc(C(=O)C([S+]2CCOCC2)C(C)(C)C)cc1.COc1ccc(C(=O)C([S+]2CCOCC2)C(C)(C)C)cc1.O=C(OCC(F)(F)S(=O)(=O)[O-])C12CC3CC(C1)C(O)C(C3)C2.O=C(OCC(F)(F)S(=O)(=O)[O-])C12CC3CC(CC(C3)C1)C2.O=C(OCCCC(F)(F)S(=O)(=O)[O-])C12CC3CC(CC(C3)C1)C2.O=C1C2CC3CC1CC(C(=O)OCC(F)(F)S(=O)(=O)[O-])(C3)C2.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc2c([S+]3CCOCC3)ccc(OCC3CCCCC3)c2c1
• InChI: InChI=1S/C21H27O2S.C18H15S.2C17H25O3S.C15H22F2O5S.C13H18F2O6S.C13H16F2O6S.C13H18F2O5S/c1-2-6-17(7-3-1)16-23-20-10-11-21(24-14-12-22-13-15-24)19-9-5-4-8-18(19)20;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;2*1-17(2,3)16(21-11-9-20-10-12-21)15(18)13-5-7-14(19-4)8-6-13;16-15(17,23(19,20)21)2-1-3-22-13(18)14-7-10-4-11(8-14)6-12(5-10)9-14;2*14-13(15,22(18,19)20)6-21-11(17)12-3-7-1-8(4-12)10(16)9(2-7)5-12;14-13(15,21(17,18)19)7-20-11(16)12-4-8-1-9(5-12)3-10(2-8)6-12/h4-5,8-11,17H,1-3,6-7,12-16H2;1-15H;2*5-8,16H,9-12H2,1-4H3;10-12H,1-9H2,(H,19,20,21);7-10,16H,1-6H2,(H,18,19,20);7-9H,1-6H2,(H,18,19,20);8-10H,1-7H2,(H,17,18,19)/q4*+1;;;;/p-4
• InChIKey: HADNVGKXTHBJDU-UHFFFAOYSA-J
• XLogP: 21.94
• TPSA: 460.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 30
• Rotatable Bonds: 33
• Heavy Atoms: 173
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2577.18
LogP ≤ 5	21.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	30

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 4-(adamantane-1-carbonyloxy)-1,1-difluorobutane-1-sulfonate;2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;4-[4-(cyclohexylmethoxy)naphthalen-1-yl]-1,4-oxathian-4-ium;1,1-difluoro-2-(4-hydroxyadamantane-1-carbonyl)oxyethanesulfonate;1,1-difluoro-2-(4-oxoadamantane-1-carbonyl)oxyethanesulfonate;bis(1-(4-methoxyphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one);triphenylsulfanium?

The IUPAC name of 4-(adamantane-1-carbonyloxy)-1,1-difluorobutane-1-sulfonate;2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;4-[4-(cyclohexylmethoxy)naphthalen-1-yl]-1,4-oxathian-4-ium;1,1-difluoro-2-(4-hydroxyadamantane-1-carbonyl)oxyethanesulfonate;1,1-difluoro-2-(4-oxoadamantane-1-carbonyl)oxyethanesulfonate;bis(1-(4-methoxyphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one);triphenylsulfanium (CID 158418077) is 4-(adamantane-1-carbonyloxy)-1,1-difluorobutane-1-sulfonate;2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;4-[4-(cyclohexylmethoxy)naphthalen-1-yl]-1,4-oxathian-4-ium;1,1-difluoro-2-(4-hydroxyadamantane-1-carbonyl)oxyethanesulfonate;1,1-difluoro-2-(4-oxoadamantane-1-carbonyl)oxyethanesulfonate;bis(1-(4-methoxyphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one);triphenylsulfanium.

What is the SMILES notation for 4-(adamantane-1-carbonyloxy)-1,1-difluorobutane-1-sulfonate;2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;4-[4-(cyclohexylmethoxy)naphthalen-1-yl]-1,4-oxathian-4-ium;1,1-difluoro-2-(4-hydroxyadamantane-1-carbonyl)oxyethanesulfonate;1,1-difluoro-2-(4-oxoadamantane-1-carbonyl)oxyethanesulfonate;bis(1-(4-methoxyphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one);triphenylsulfanium?

The canonical SMILES for 4-(adamantane-1-carbonyloxy)-1,1-difluorobutane-1-sulfonate;2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;4-[4-(cyclohexylmethoxy)naphthalen-1-yl]-1,4-oxathian-4-ium;1,1-difluoro-2-(4-hydroxyadamantane-1-carbonyl)oxyethanesulfonate;1,1-difluoro-2-(4-oxoadamantane-1-carbonyl)oxyethanesulfonate;bis(1-(4-methoxyphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one);triphenylsulfanium is COc1ccc(C(=O)C([S+]2CCOCC2)C(C)(C)C)cc1.COc1ccc(C(=O)C([S+]2CCOCC2)C(C)(C)C)cc1.O=C(OCC(F)(F)S(=O)(=O)[O-])C12CC3CC(C1)C(O)C(C3)C2.O=C(OCC(F)(F)S(=O)(=O)[O-])C12CC3CC(CC(C3)C1)C2.O=C(OCCCC(F)(F)S(=O)(=O)[O-])C12CC3CC(CC(C3)C1)C2.O=C1C2CC3CC1CC(C(=O)OCC(F)(F)S(=O)(=O)[O-])(C3)C2.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc2c([S+]3CCOCC3)ccc(OCC3CCCCC3)c2c1.

What is the InChIKey of 4-(adamantane-1-carbonyloxy)-1,1-difluorobutane-1-sulfonate;2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;4-[4-(cyclohexylmethoxy)naphthalen-1-yl]-1,4-oxathian-4-ium;1,1-difluoro-2-(4-hydroxyadamantane-1-carbonyl)oxyethanesulfonate;1,1-difluoro-2-(4-oxoadamantane-1-carbonyl)oxyethanesulfonate;bis(1-(4-methoxyphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one);triphenylsulfanium?

The InChIKey is HADNVGKXTHBJDU-UHFFFAOYSA-J. The full InChI is InChI=1S/C21H27O2S.C18H15S.2C17H25O3S.C15H22F2O5S.C13H18F2O6S.C13H16F2O6S.C13H18F2O5S/c1-2-6-17(7-3-1)16-23-20-10-11-21(24-14-12-22-13-15-24)19-9-5-4-8-18(19)20;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;2*1-17(2,3)16(21-11-9-20-10-12-21)15(18)13-5-7-14(19-4)8-6-13;16-15(17,23(19,20)21)2-1-3-22-13(18)14-7-10-4-11(8-14)6-12(5-10)9-14;2*14-13(15,22(18,19)20)6-21-11(17)12-3-7-1-8(4-12)10(16)9(2-7)5-12;14-13(15,21(17,18)19)7-20-11(16)12-4-8-1-9(5-12)3-10(2-8)6-12/h4-5,8-11,17H,1-3,6-7,12-16H2;1-15H;2*5-8,16H,9-12H2,1-4H3;10-12H,1-9H2,(H,19,20,21);7-10,16H,1-6H2,(H,18,19,20);7-9H,1-6H2,(H,18,19,20);8-10H,1-7H2,(H,17,18,19)/q4*+1;;;;/p-4.

What are the key properties of 4-(adamantane-1-carbonyloxy)-1,1-difluorobutane-1-sulfonate;2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;4-[4-(cyclohexylmethoxy)naphthalen-1-yl]-1,4-oxathian-4-ium;1,1-difluoro-2-(4-hydroxyadamantane-1-carbonyl)oxyethanesulfonate;1,1-difluoro-2-(4-oxoadamantane-1-carbonyl)oxyethanesulfonate;bis(1-(4-methoxyphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one);triphenylsulfanium?

4-(adamantane-1-carbonyloxy)-1,1-difluorobutane-1-sulfonate;2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;4-[4-(cyclohexylmethoxy)naphthalen-1-yl]-1,4-oxathian-4-ium;1,1-difluoro-2-(4-hydroxyadamantane-1-carbonyl)oxyethanesulfonate;1,1-difluoro-2-(4-oxoadamantane-1-carbonyl)oxyethanesulfonate;bis(1-(4-methoxyphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one);triphenylsulfanium has a molecular weight of 2577.18 g/mol, XLogP of 21.94, 33 rotatable bonds, 1 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(adamantane-1-carbonyloxy)-1,1-difluorobutane-1-sulfonate;2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;4-[4-(cyclohexylmethoxy)naphthalen-1-yl]-1,4-oxathian-4-ium;1,1-difluoro-2-(4-hydroxyadamantane-1-carbonyl)oxyethanesulfonate;1,1-difluoro-2-(4-oxoadamantane-1-carbonyl)oxyethanesulfonate;bis(1-(4-methoxyphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one);triphenylsulfanium is sourced from PubChem (CID 158418077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).