bis(2-(adamantane-1-carbonyloxy)ethanesulfonate);[3,5-dimethyl-4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;[3,5-dimethyl-4-(4,4,5,5,6,6,7,7,7-nonafluoroheptoxy)phenyl]-diphenylsulfanium

C86H99F9O14S4 — CID 158763057

IUPACbis(2-(adamantane-1-carbonyloxy)ethanesulfonate);[3,5-dimethyl-4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;[3,5-dimethyl-4-(4,4,5,5,6,6,7,7,7-nonafluoroheptoxy)phenyl]-diphenylsulfanium
SMILESCc1cc([S+](c2ccccc2)c2ccccc2)cc(C)c1OCC(=O)OC1(C)C2CC3CC(C2)CC1C3.Cc1cc([S+](c2ccccc2)c2ccccc2)cc(C)c1OCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F.O=C(OCCS(=O)(=O)[O-])C12CC3CC(CC(C3)C1)C2.O=C(OCCS(=O)(=O)[O-])C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C33H37O3S.C27H24F9OS.2C13H20O5S/c1-22-14-30(37(28-10-6-4-7-11-28)29-12-8-5-9-13-29)15-23(2)32(22)35-21-31(34)36-33(3)26-17-24-16-25(19-26)20-27(33)18-24;1-18-16-22(38(20-10-5-3-6-11-20)21-12-7-4-8-13-21)17-19(2)23(18)37-15-9-14-24(28,29)25(30,31)26(32,33)27(34,35)36;2*14-12(18-1-2-19(15,16)17)13-6-9-3-10(7-13)5-11(4-9)8-13/h4-15,24-27H,16-21H2,1-3H3;3-8,10-13,16-17H,9,14-15H2,1-2H3;2*9-11H,1-8H2,(H,15,16,17)/q2*+1;;/p-2
InChIKeyIOXJOCNJCVFMOB-UHFFFAOYSA-L
MW1655.97 g/mol
LogP19.14
Rot. Bonds25

About bis(2-(adamantane-1-carbonyloxy)ethanesulfonate);[3,5-dimethyl-4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;[3,5-dimethyl-4-(4,4,5,5,6,6,7,7,7-nonafluoroheptoxy)phenyl]-diphenylsulfanium

bis(2-(adamantane-1-carbonyloxy)ethanesulfonate);[3,5-dimethyl-4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;[3,5-dimethyl-4-(4,4,5,5,6,6,7,7,7-nonafluoroheptoxy)phenyl]-diphenylsulfanium (PubChem CID 158763057) has the molecular formula C86H99F9O14S4 and a molecular weight of 1655.97 g/mol. Its IUPAC name is bis(2-(adamantane-1-carbonyloxy)ethanesulfonate);[3,5-dimethyl-4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;[3,5-dimethyl-4-(4,4,5,5,6,6,7,7,7-nonafluoroheptoxy)phenyl]-diphenylsulfanium.

Molecular Properties

Compound Namebis(2-(adamantane-1-carbonyloxy)ethanesulfonate);[3,5-dimethyl-4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;[3,5-dimethyl-4-(4,4,5,5,6,6,7,7,7-nonafluoroheptoxy)phenyl]-diphenylsulfanium
PubChem CID158763057
Molecular FormulaC86H99F9O14S4
Molecular Weight1655.97 g/mol
Exact Mass1654.58
IUPAC Namebis(2-(adamantane-1-carbonyloxy)ethanesulfonate);[3,5-dimethyl-4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;[3,5-dimethyl-4-(4,4,5,5,6,6,7,7,7-nonafluoroheptoxy)phenyl]-diphenylsulfanium
SMILESCc1cc([S+](c2ccccc2)c2ccccc2)cc(C)c1OCC(=O)OC1(C)C2CC3CC(C2)CC1C3.Cc1cc([S+](c2ccccc2)c2ccccc2)cc(C)c1OCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F.O=C(OCCS(=O)(=O)[O-])C12CC3CC(CC(C3)C1)C2.O=C(OCCS(=O)(=O)[O-])C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C33H37O3S.C27H24F9OS.2C13H20O5S/c1-22-14-30(37(28-10-6-4-7-11-28)29-12-8-5-9-13-29)15-23(2)32(22)35-21-31(34)36-33(3)26-17-24-16-25(19-26)20-27(33)18-24;1-18-16-22(38(20-10-5-3-6-11-20)21-12-7-4-8-13-21)17-19(2)23(18)37-15-9-14-24(28,29)25(30,31)26(32,33)27(34,35)36;2*14-12(18-1-2-19(15,16)17)13-6-9-3-10(7-13)5-11(4-9)8-13/h4-15,24-27H,16-21H2,1-3H3;3-8,10-13,16-17H,9,14-15H2,1-2H3;2*9-11H,1-8H2,(H,15,16,17)/q2*+1;;/p-2
InChIKeyIOXJOCNJCVFMOB-UHFFFAOYSA-L
XLogP19.14
TPSA211.76 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds25
Heavy Atoms113
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001655.97
LogP ≤ 519.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

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': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze bis(2-(adamantane-1-carbonyloxy)ethanesulfonate);[3,5-dimethyl-4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;[3,5-dimethyl-4-(4,4,5,5,6,6,7,7,7-nonafluoroheptoxy)phenyl]-diphenylsulfanium with MolForge

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Related Compounds

2-[4-[3-[4-[4-[3-[4-(2-Methoxy-2-oxoethoxy)-3-methylphenyl]sulfanylpropyl]-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)phenyl]propylsulfanyl]-2-methylphenoxy]acetic acid
CID 9987793
2-[4-[3-[4-[4-[3-[4-(2-Methoxy-2-oxoethoxy)-3-methylphenyl]sulfanylpropyl]-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]propylsulfanyl]-2-methylphenoxy]acetic acid
CID 10010454
Methyl 2-[4-[3-[4-[4-[3-[4-(2-methoxy-2-oxoethoxy)-3-methylphenyl]sulfanylpropyl]-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)phenyl]propylsulfanyl]-2-methylphenoxy]acetate
CID 10327967
[4-(3-{4'-[3-(4-Carboxymethoxy-3-methyl-phenylsulfanyl)-propyl]-2,2'-bis-trifluoromethyl-biphenyl-4-yl}-propylsulfanyl)-2-methyl-phenoxy]-acetic acid
CID 10462864
2-[4-[3-[4-[4-[3-[4-(Carboxymethoxy)-3-methylphenyl]sulfanylpropyl]-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)phenyl]propylsulfanyl]-2-methylphenoxy]acetic acid
CID 10462865
[4-(3-{4'-[3-(4-Methoxycarbonylmethoxy-3-methyl-phenylsulfanyl)-propyl]-2,2'-bis-trifluoromethyl-biphenyl-4-yl)-propylsulfanyl)-2-methyl-phenoxy]-acetic acid methyl ester
CID 10463020
2-[4-[2-[Bis[4-[3-(trifluoromethyl)phenyl]phenyl]methylidene]butylsulfanyl]-2-methylphenoxy]acetic acid
CID 21986701
2-[4-[2-Ethoxy-3,3-bis[4-[3-(trifluoromethyl)phenyl]phenyl]prop-2-enyl]sulfanyl-2-methylphenoxy]acetic acid
CID 21986901
Ethyl 2-methyl-2-[2-methyl-4-[2-phenyl-1-[4-[4-(trifluoromethyl)phenyl]phenyl]ethyl]sulfanylphenoxy]butanoate
CID 24990050
5-(4-(2-(1-ethylcyclopentyloxy)-2-oxoethoxy)-3,5-dimethylphenyl)-5H-dibenzo[b,d]thiophenium 3-hydroxyadamantane-acetoxy-1,1,2,2-tetrafluorobutane-1-sulfonate
CID 86712460
5-(4-(2-(1-ethylcyclopentyloxy)-2-oxoethoxy)-3,5-dimethylphenyl)-5H-dibenzo[b,d]thiophenium 4-((4R)-4-((8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxohexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoyloxy)-1,1,2,2-tetrafluorobutane-1-sulfonate
CID 86712464
5-(3,5-dimethyl-4-(2-oxo-2-(2-phenylpropan-2-yloxy)ethoxy)phenyl)-5H-dibenzo[b,d]thiophenium 3-hydroxyadamantane-acetoxy-1,1,2,2-tetrafluorobutane-1-sulfonate
CID 86712474

Frequently Asked Questions

What is the IUPAC name of bis(2-(adamantane-1-carbonyloxy)ethanesulfonate);[3,5-dimethyl-4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;[3,5-dimethyl-4-(4,4,5,5,6,6,7,7,7-nonafluoroheptoxy)phenyl]-diphenylsulfanium?
The IUPAC name of bis(2-(adamantane-1-carbonyloxy)ethanesulfonate);[3,5-dimethyl-4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;[3,5-dimethyl-4-(4,4,5,5,6,6,7,7,7-nonafluoroheptoxy)phenyl]-diphenylsulfanium (CID 158763057) is bis(2-(adamantane-1-carbonyloxy)ethanesulfonate);[3,5-dimethyl-4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;[3,5-dimethyl-4-(4,4,5,5,6,6,7,7,7-nonafluoroheptoxy)phenyl]-diphenylsulfanium.
What is the SMILES notation for bis(2-(adamantane-1-carbonyloxy)ethanesulfonate);[3,5-dimethyl-4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;[3,5-dimethyl-4-(4,4,5,5,6,6,7,7,7-nonafluoroheptoxy)phenyl]-diphenylsulfanium?
The canonical SMILES for bis(2-(adamantane-1-carbonyloxy)ethanesulfonate);[3,5-dimethyl-4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;[3,5-dimethyl-4-(4,4,5,5,6,6,7,7,7-nonafluoroheptoxy)phenyl]-diphenylsulfanium is Cc1cc([S+](c2ccccc2)c2ccccc2)cc(C)c1OCC(=O)OC1(C)C2CC3CC(C2)CC1C3.Cc1cc([S+](c2ccccc2)c2ccccc2)cc(C)c1OCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F.O=C(OCCS(=O)(=O)[O-])C12CC3CC(CC(C3)C1)C2.O=C(OCCS(=O)(=O)[O-])C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of bis(2-(adamantane-1-carbonyloxy)ethanesulfonate);[3,5-dimethyl-4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;[3,5-dimethyl-4-(4,4,5,5,6,6,7,7,7-nonafluoroheptoxy)phenyl]-diphenylsulfanium?
The InChIKey is IOXJOCNJCVFMOB-UHFFFAOYSA-L. The full InChI is InChI=1S/C33H37O3S.C27H24F9OS.2C13H20O5S/c1-22-14-30(37(28-10-6-4-7-11-28)29-12-8-5-9-13-29)15-23(2)32(22)35-21-31(34)36-33(3)26-17-24-16-25(19-26)20-27(33)18-24;1-18-16-22(38(20-10-5-3-6-11-20)21-12-7-4-8-13-21)17-19(2)23(18)37-15-9-14-24(28,29)25(30,31)26(32,33)27(34,35)36;2*14-12(18-1-2-19(15,16)17)13-6-9-3-10(7-13)5-11(4-9)8-13/h4-15,24-27H,16-21H2,1-3H3;3-8,10-13,16-17H,9,14-15H2,1-2H3;2*9-11H,1-8H2,(H,15,16,17)/q2*+1;;/p-2.
What are the key properties of bis(2-(adamantane-1-carbonyloxy)ethanesulfonate);[3,5-dimethyl-4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;[3,5-dimethyl-4-(4,4,5,5,6,6,7,7,7-nonafluoroheptoxy)phenyl]-diphenylsulfanium?
bis(2-(adamantane-1-carbonyloxy)ethanesulfonate);[3,5-dimethyl-4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;[3,5-dimethyl-4-(4,4,5,5,6,6,7,7,7-nonafluoroheptoxy)phenyl]-diphenylsulfanium has a molecular weight of 1655.97 g/mol, XLogP of 19.14, 25 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-(adamantane-1-carbonyloxy)ethanesulfonate);[3,5-dimethyl-4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;[3,5-dimethyl-4-(4,4,5,5,6,6,7,7,7-nonafluoroheptoxy)phenyl]-diphenylsulfanium is sourced from PubChem (CID 158763057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).