2-(1-adamantyloxy)-1,1,2,2-tetrafluoroethanesulfonic acid;4-butan-2-ylphenol;[4-[2-[1-(4-butan-2-ylphenoxy)ethoxy]ethoxy]-3,5-dimethylphenyl]-diphenylsulfanium;8-[1-(4-butan-2-ylphenoxy)ethoxy]tricyclo[5.2.1.02,6]decane

About 2-(1-adamantyloxy)-1,1,2,2-tetrafluoroethanesulfonic acid;4-butan-2-ylphenol;[4-[2-[1-(4-butan-2-ylphenoxy)ethoxy]ethoxy]-3,5-dimethylphenyl]-diphenylsulfanium;8-[1-(4-butan-2-ylphenoxy)ethoxy]tricyclo[5.2.1.02,6]decane

2-(1-adamantyloxy)-1,1,2,2-tetrafluoroethanesulfonic acid;4-butan-2-ylphenol;[4-[2-[1-(4-butan-2-ylphenoxy)ethoxy]ethoxy]-3,5-dimethylphenyl]-diphenylsulfanium;8-[1-(4-butan-2-ylphenoxy)ethoxy]tricyclo[5.2.1.02,6]decane (PubChem CID 158577357) has the molecular formula C78H101F4O10S2+ and a molecular weight of 1338.78 g/mol. Its IUPAC name is 2-(1-adamantyloxy)-1,1,2,2-tetrafluoroethanesulfonic acid;4-butan-2-ylphenol;[4-[2-[1-(4-butan-2-ylphenoxy)ethoxy]ethoxy]-3,5-dimethylphenyl]-diphenylsulfanium;8-[1-(4-butan-2-ylphenoxy)ethoxy]tricyclo[5.2.1.02,6]decane.

Molecular Properties

Compound Name	2-(1-adamantyloxy)-1,1,2,2-tetrafluoroethanesulfonic acid;4-butan-2-ylphenol;[4-[2-[1-(4-butan-2-ylphenoxy)ethoxy]ethoxy]-3,5-dimethylphenyl]-diphenylsulfanium;8-[1-(4-butan-2-ylphenoxy)ethoxy]tricyclo[5.2.1.02,6]decane
PubChem CID	158577357
Molecular Formula	C78H101F4O10S2+
Molecular Weight	1338.78 g/mol
Exact Mass	1337.68
IUPAC Name	2-(1-adamantyloxy)-1,1,2,2-tetrafluoroethanesulfonic acid;4-butan-2-ylphenol;[4-[2-[1-(4-butan-2-ylphenoxy)ethoxy]ethoxy]-3,5-dimethylphenyl]-diphenylsulfanium;8-[1-(4-butan-2-ylphenoxy)ethoxy]tricyclo[5.2.1.02,6]decane
SMILES	CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(OC(C)OC2CC3CC2C2CCCC32)cc1.CCC(C)c1ccc(OC(C)OCCOc2c(C)cc([S+](c3ccccc3)c3ccccc3)cc2C)cc1.O=S(=O)(O)C(F)(F)C(F)(F)OC12CC3CC(CC(C3)C1)C2
InChI	InChI=1S/C34H39O3S.C22H32O2.C12H16F4O4S.C10H14O/c1-6-25(2)29-17-19-30(20-18-29)37-28(5)35-21-22-36-34-26(3)23-33(24-27(34)4)38(31-13-9-7-10-14-31)32-15-11-8-12-16-32;1-4-14(2)16-8-10-18(11-9-16)23-15(3)24-22-13-17-12-21(22)20-7-5-6-19(17)20;13-11(14,12(15,16)21(17,18)19)20-10-4-7-1-8(5-10)3-9(2-7)6-10;1-3-8(2)9-4-6-10(11)7-5-9/h7-20,23-25,28H,6,21-22H2,1-5H3;8-11,14-15,17,19-22H,4-7,12-13H2,1-3H3;7-9H,1-6H2,(H,17,18,19);4-8,11H,3H2,1-2H3/q+1;;;
InChIKey	HSVBGJPBDHXTGF-UHFFFAOYSA-N
XLogP	20.45
TPSA	129.98 Å²
H-Bond Donors	2
H-Bond Acceptors	9
Rotatable Bonds	24
Heavy Atoms	94
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1338.78
LogP ≤ 5	20.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 2-(1-adamantyloxy)-1,1,2,2-tetrafluoroethanesulfonic acid;4-butan-2-ylphenol;[4-[2-[1-(4-butan-2-ylphenoxy)ethoxy]ethoxy]-3,5-dimethylphenyl]-diphenylsulfanium;8-[1-(4-butan-2-ylphenoxy)ethoxy]tricyclo[5.2.1.02,6]decane?

The IUPAC name of 2-(1-adamantyloxy)-1,1,2,2-tetrafluoroethanesulfonic acid;4-butan-2-ylphenol;[4-[2-[1-(4-butan-2-ylphenoxy)ethoxy]ethoxy]-3,5-dimethylphenyl]-diphenylsulfanium;8-[1-(4-butan-2-ylphenoxy)ethoxy]tricyclo[5.2.1.02,6]decane (CID 158577357) is 2-(1-adamantyloxy)-1,1,2,2-tetrafluoroethanesulfonic acid;4-butan-2-ylphenol;[4-[2-[1-(4-butan-2-ylphenoxy)ethoxy]ethoxy]-3,5-dimethylphenyl]-diphenylsulfanium;8-[1-(4-butan-2-ylphenoxy)ethoxy]tricyclo[5.2.1.02,6]decane.

What is the SMILES notation for 2-(1-adamantyloxy)-1,1,2,2-tetrafluoroethanesulfonic acid;4-butan-2-ylphenol;[4-[2-[1-(4-butan-2-ylphenoxy)ethoxy]ethoxy]-3,5-dimethylphenyl]-diphenylsulfanium;8-[1-(4-butan-2-ylphenoxy)ethoxy]tricyclo[5.2.1.02,6]decane?

The canonical SMILES for 2-(1-adamantyloxy)-1,1,2,2-tetrafluoroethanesulfonic acid;4-butan-2-ylphenol;[4-[2-[1-(4-butan-2-ylphenoxy)ethoxy]ethoxy]-3,5-dimethylphenyl]-diphenylsulfanium;8-[1-(4-butan-2-ylphenoxy)ethoxy]tricyclo[5.2.1.02,6]decane is CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(OC(C)OC2CC3CC2C2CCCC32)cc1.CCC(C)c1ccc(OC(C)OCCOc2c(C)cc([S+](c3ccccc3)c3ccccc3)cc2C)cc1.O=S(=O)(O)C(F)(F)C(F)(F)OC12CC3CC(CC(C3)C1)C2.

What is the InChIKey of 2-(1-adamantyloxy)-1,1,2,2-tetrafluoroethanesulfonic acid;4-butan-2-ylphenol;[4-[2-[1-(4-butan-2-ylphenoxy)ethoxy]ethoxy]-3,5-dimethylphenyl]-diphenylsulfanium;8-[1-(4-butan-2-ylphenoxy)ethoxy]tricyclo[5.2.1.02,6]decane?

The InChIKey is HSVBGJPBDHXTGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H39O3S.C22H32O2.C12H16F4O4S.C10H14O/c1-6-25(2)29-17-19-30(20-18-29)37-28(5)35-21-22-36-34-26(3)23-33(24-27(34)4)38(31-13-9-7-10-14-31)32-15-11-8-12-16-32;1-4-14(2)16-8-10-18(11-9-16)23-15(3)24-22-13-17-12-21(22)20-7-5-6-19(17)20;13-11(14,12(15,16)21(17,18)19)20-10-4-7-1-8(5-10)3-9(2-7)6-10;1-3-8(2)9-4-6-10(11)7-5-9/h7-20,23-25,28H,6,21-22H2,1-5H3;8-11,14-15,17,19-22H,4-7,12-13H2,1-3H3;7-9H,1-6H2,(H,17,18,19);4-8,11H,3H2,1-2H3/q+1;;;.

What are the key properties of 2-(1-adamantyloxy)-1,1,2,2-tetrafluoroethanesulfonic acid;4-butan-2-ylphenol;[4-[2-[1-(4-butan-2-ylphenoxy)ethoxy]ethoxy]-3,5-dimethylphenyl]-diphenylsulfanium;8-[1-(4-butan-2-ylphenoxy)ethoxy]tricyclo[5.2.1.02,6]decane?

2-(1-adamantyloxy)-1,1,2,2-tetrafluoroethanesulfonic acid;4-butan-2-ylphenol;[4-[2-[1-(4-butan-2-ylphenoxy)ethoxy]ethoxy]-3,5-dimethylphenyl]-diphenylsulfanium;8-[1-(4-butan-2-ylphenoxy)ethoxy]tricyclo[5.2.1.02,6]decane has a molecular weight of 1338.78 g/mol, XLogP of 20.45, 24 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1-adamantyloxy)-1,1,2,2-tetrafluoroethanesulfonic acid;4-butan-2-ylphenol;[4-[2-[1-(4-butan-2-ylphenoxy)ethoxy]ethoxy]-3,5-dimethylphenyl]-diphenylsulfanium;8-[1-(4-butan-2-ylphenoxy)ethoxy]tricyclo[5.2.1.02,6]decane is sourced from PubChem (CID 158577357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).