2-[2-[2-(1-adamantyl)acetyl]oxyethoxy]-1,1-difluoro-2-oxoethanesulfonate;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-[2-[2-(1-adamantyl)acetyl]oxyethoxy]-1,1-difluoro-2-oxoethanesulfonate;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-[2-[2-(1-adamantyl)acetyl]oxyethoxy]-1,1-difluoro-2-oxoethanesulfonate;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 157379016) has the molecular formula C82H106F2O13S2 and a molecular weight of 1401.87 g/mol. Its IUPAC name is 2-[2-[2-(1-adamantyl)acetyl]oxyethoxy]-1,1-difluoro-2-oxoethanesulfonate;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-[2-[2-(1-adamantyl)acetyl]oxyethoxy]-1,1-difluoro-2-oxoethanesulfonate;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	157379016
Molecular Formula	C82H106F2O13S2
Molecular Weight	1401.87 g/mol
Exact Mass	1400.70
IUPAC Name	2-[2-[2-(1-adamantyl)acetyl]oxyethoxy]-1,1-difluoro-2-oxoethanesulfonate;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=C(CC12CC3CC(CC(C3)C1)C2)OCCOC(=O)C(F)(F)S(=O)(=O)[O-]
InChI	InChI=1S/C34H39O3S.C22H32O2.C16H22F2O7S.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;17-16(18,26(21,22)23)14(20)25-2-1-24-13(19)9-15-6-10-3-11(7-15)5-12(4-10)8-15;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;10-12H,1-9H2,(H,21,22,23);4-8,11H,3H2,1-2H3/q+1;;;/p-1
InChIKey	BKQRRWVGESUYQY-UHFFFAOYSA-M
XLogP	19.22
TPSA	176.18 Å²
H-Bond Donors	1
H-Bond Acceptors	13
Rotatable Bonds	27
Heavy Atoms	99
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1401.87
LogP ≤ 5	19.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

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': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(1-adamantyl)acetyl]oxyethoxy]-1,1-difluoro-2-oxoethanesulfonate;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-[2-[2-(1-adamantyl)acetyl]oxyethoxy]-1,1-difluoro-2-oxoethanesulfonate;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 157379016) is 2-[2-[2-(1-adamantyl)acetyl]oxyethoxy]-1,1-difluoro-2-oxoethanesulfonate;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-[2-[2-(1-adamantyl)acetyl]oxyethoxy]-1,1-difluoro-2-oxoethanesulfonate;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-[2-[2-(1-adamantyl)acetyl]oxyethoxy]-1,1-difluoro-2-oxoethanesulfonate;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=C(CC12CC3CC(CC(C3)C1)C2)OCCOC(=O)C(F)(F)S(=O)(=O)[O-].

What is the InChIKey of 2-[2-[2-(1-adamantyl)acetyl]oxyethoxy]-1,1-difluoro-2-oxoethanesulfonate;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 BKQRRWVGESUYQY-UHFFFAOYSA-M. The full InChI is InChI=1S/C34H39O3S.C22H32O2.C16H22F2O7S.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;17-16(18,26(21,22)23)14(20)25-2-1-24-13(19)9-15-6-10-3-11(7-15)5-12(4-10)8-15;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;10-12H,1-9H2,(H,21,22,23);4-8,11H,3H2,1-2H3/q+1;;;/p-1.

What are the key properties of 2-[2-[2-(1-adamantyl)acetyl]oxyethoxy]-1,1-difluoro-2-oxoethanesulfonate;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?

Where does this data come from?

All data for 2-[2-[2-(1-adamantyl)acetyl]oxyethoxy]-1,1-difluoro-2-oxoethanesulfonate;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 157379016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).