[2-(1-ethylcyclopentyl)oxy-2-oxoethyl] 3-dibenzothiophen-5-ium-5-yl-4-methoxybenzoate;1,1,2,2-tetrafluoro-3-[2-(3-hydroxy-1-adamantyl)acetyl]oxybutane-1-sulfonate

C45H50F4O11S2 — CID 86712479

IUPAC[2-(1-ethylcyclopentyl)oxy-2-oxoethyl] 3-dibenzothiophen-5-ium-5-yl-4-methoxybenzoate;1,1,2,2-tetrafluoro-3-[2-(3-hydroxy-1-adamantyl)acetyl]oxybutane-1-sulfonate
SMILESCC(OC(=O)CC12CC3CC(CC(O)(C3)C1)C2)C(F)(F)C(F)(F)S(=O)(=O)[O-].CCC1(OC(=O)COC(=O)c2ccc(OC)c(-[s+]3c4ccccc4c4ccccc43)c2)CCCC1
InChIInChI=1S/C29H29O5S.C16H22F4O6S/c1-3-29(16-8-9-17-29)34-27(30)19-33-28(31)20-14-15-23(32-2)26(18-20)35-24-12-6-4-10-21(24)22-11-5-7-13-25(22)35;1-9(15(17,18)16(19,20)27(23,24)25)26-12(21)7-13-3-10-2-11(4-13)6-14(22,5-10)8-13/h4-7,10-15,18H,3,8-9,16-17,19H2,1-2H3;9-11,22H,2-8H2,1H3,(H,23,24,25)/q+1;/p-1
InChIKeyNGQWSIAEKJILOB-UHFFFAOYSA-M
MW907.01 g/mol
LogP9.58
Rot. Bonds13

About [2-(1-ethylcyclopentyl)oxy-2-oxoethyl] 3-dibenzothiophen-5-ium-5-yl-4-methoxybenzoate;1,1,2,2-tetrafluoro-3-[2-(3-hydroxy-1-adamantyl)acetyl]oxybutane-1-sulfonate

[2-(1-ethylcyclopentyl)oxy-2-oxoethyl] 3-dibenzothiophen-5-ium-5-yl-4-methoxybenzoate;1,1,2,2-tetrafluoro-3-[2-(3-hydroxy-1-adamantyl)acetyl]oxybutane-1-sulfonate (PubChem CID 86712479) has the molecular formula C45H50F4O11S2 and a molecular weight of 907.01 g/mol. Its IUPAC name is [2-(1-ethylcyclopentyl)oxy-2-oxoethyl] 3-dibenzothiophen-5-ium-5-yl-4-methoxybenzoate;1,1,2,2-tetrafluoro-3-[2-(3-hydroxy-1-adamantyl)acetyl]oxybutane-1-sulfonate.

Molecular Properties

Compound Name[2-(1-ethylcyclopentyl)oxy-2-oxoethyl] 3-dibenzothiophen-5-ium-5-yl-4-methoxybenzoate;1,1,2,2-tetrafluoro-3-[2-(3-hydroxy-1-adamantyl)acetyl]oxybutane-1-sulfonate
PubChem CID86712479
Molecular FormulaC45H50F4O11S2
Molecular Weight907.01 g/mol
Exact Mass906.27
IUPAC Name[2-(1-ethylcyclopentyl)oxy-2-oxoethyl] 3-dibenzothiophen-5-ium-5-yl-4-methoxybenzoate;1,1,2,2-tetrafluoro-3-[2-(3-hydroxy-1-adamantyl)acetyl]oxybutane-1-sulfonate
SMILESCC(OC(=O)CC12CC3CC(CC(O)(C3)C1)C2)C(F)(F)C(F)(F)S(=O)(=O)[O-].CCC1(OC(=O)COC(=O)c2ccc(OC)c(-[s+]3c4ccccc4c4ccccc43)c2)CCCC1
InChIInChI=1S/C29H29O5S.C16H22F4O6S/c1-3-29(16-8-9-17-29)34-27(30)19-33-28(31)20-14-15-23(32-2)26(18-20)35-24-12-6-4-10-21(24)22-11-5-7-13-25(22)35;1-9(15(17,18)16(19,20)27(23,24)25)26-12(21)7-13-3-10-2-11(4-13)6-14(22,5-10)8-13/h4-7,10-15,18H,3,8-9,16-17,19H2,1-2H3;9-11,22H,2-8H2,1H3,(H,23,24,25)/q+1;/p-1
InChIKeyNGQWSIAEKJILOB-UHFFFAOYSA-M
XLogP9.58
TPSA165.56 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500907.01
LogP ≤ 59.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', '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'}

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Related Compounds

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-(5-((2-(1-ethylcyclopentyloxy)-2-oxoethoxy)carbonyl)-2-methoxyphenyl)-5H-dibenzo[b,d]thiophenium 1,1-difluoro-2-(methacryloyloxy)ethanesulfonate
CID 86712468
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
5-(5-((2-(1-ethylcyclopentyloxy)-2-oxoethoxy)carbonyl)-2-methoxyphenyl)-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 86712480
5-(4-Methoxy-3-(4-((2-methyladamantan-2-yl)oxy)-1-(2-((2-methyladamantan-2-yl)oxy)-2-oxoethoxy)-1,4-dioxobutan-2-yl)phenyl)-dibenzothiophenium 1,1-difluoro-2-(methacryloyloxy)ethanesulfonate
CID 131747242
5-(4-Methoxy-3-(2-(2-((2-methyladamantan-2-yl)oxy)-2-oxoethoxy)-2-oxoethyl)phenyl)-dibenzothiophenium 1,1,2,2-tetrafluoro-4-((3-hydroxyadamantane-1-carbonyl)oxy)butane-1-sulfonate
CID 131748187
[2-(1-Ethylcyclopentyl)oxy-2-oxoethyl] 3-[5-[1,1-difluoro-2-(2-methylprop-2-enoyloxy)ethyl]sulfonyloxydibenzothiophen-5-yl]-4-methoxybenzoate
CID 140636024
4-O-(2-methyl-2-adamantyl) 1-O-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 2-[5-[5-[1,1-difluoro-2-(2-methylprop-2-enoyloxy)ethyl]sulfonyloxydibenzothiophen-5-yl]-2-methoxyphenyl]butanedioate
CID 140670150
4-O-(2-methyl-2-adamantyl) 1-O-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 2-[2-methoxy-5-[5-[1,1,2,2-tetrafluoro-4-(3-hydroxyadamantane-1-carbonyl)oxybutyl]sulfonyloxydibenzothiophen-5-yl]phenyl]butanedioate
CID 140670151
[3,3,4,4-Tetrafluoro-4-[5-[4-methoxy-3-[2-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-2-oxoethyl]phenyl]dibenzothiophen-5-yl]oxysulfonylbutyl] 3-hydroxyadamantane-1-carboxylate
CID 140723041
[3-(4-Butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;[3-[4-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;3-[4-[2-(2,2-dimethylbutanoyloxy)ethyl]phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;methane;bis((4-methylphenyl)-diphenylsulfanium)
CID 158664133
2-(4-Ethenylphenyl)propan-2-ol;[1-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclopentyl] 2-methylprop-2-enoate;5-phenyldibenzothiophen-5-ium;[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl] 2-methylprop-2-enoate;3,3,3-trifluoro-2-[3-(2-methylprop-2-enoyloxy)adamantane-1-carbonyl]oxypropane-1-sulfonate
CID 158728403

Frequently Asked Questions

What is the IUPAC name of [2-(1-ethylcyclopentyl)oxy-2-oxoethyl] 3-dibenzothiophen-5-ium-5-yl-4-methoxybenzoate;1,1,2,2-tetrafluoro-3-[2-(3-hydroxy-1-adamantyl)acetyl]oxybutane-1-sulfonate?
The IUPAC name of [2-(1-ethylcyclopentyl)oxy-2-oxoethyl] 3-dibenzothiophen-5-ium-5-yl-4-methoxybenzoate;1,1,2,2-tetrafluoro-3-[2-(3-hydroxy-1-adamantyl)acetyl]oxybutane-1-sulfonate (CID 86712479) is [2-(1-ethylcyclopentyl)oxy-2-oxoethyl] 3-dibenzothiophen-5-ium-5-yl-4-methoxybenzoate;1,1,2,2-tetrafluoro-3-[2-(3-hydroxy-1-adamantyl)acetyl]oxybutane-1-sulfonate.
What is the SMILES notation for [2-(1-ethylcyclopentyl)oxy-2-oxoethyl] 3-dibenzothiophen-5-ium-5-yl-4-methoxybenzoate;1,1,2,2-tetrafluoro-3-[2-(3-hydroxy-1-adamantyl)acetyl]oxybutane-1-sulfonate?
The canonical SMILES for [2-(1-ethylcyclopentyl)oxy-2-oxoethyl] 3-dibenzothiophen-5-ium-5-yl-4-methoxybenzoate;1,1,2,2-tetrafluoro-3-[2-(3-hydroxy-1-adamantyl)acetyl]oxybutane-1-sulfonate is CC(OC(=O)CC12CC3CC(CC(O)(C3)C1)C2)C(F)(F)C(F)(F)S(=O)(=O)[O-].CCC1(OC(=O)COC(=O)c2ccc(OC)c(-[s+]3c4ccccc4c4ccccc43)c2)CCCC1.
What is the InChIKey of [2-(1-ethylcyclopentyl)oxy-2-oxoethyl] 3-dibenzothiophen-5-ium-5-yl-4-methoxybenzoate;1,1,2,2-tetrafluoro-3-[2-(3-hydroxy-1-adamantyl)acetyl]oxybutane-1-sulfonate?
The InChIKey is NGQWSIAEKJILOB-UHFFFAOYSA-M. The full InChI is InChI=1S/C29H29O5S.C16H22F4O6S/c1-3-29(16-8-9-17-29)34-27(30)19-33-28(31)20-14-15-23(32-2)26(18-20)35-24-12-6-4-10-21(24)22-11-5-7-13-25(22)35;1-9(15(17,18)16(19,20)27(23,24)25)26-12(21)7-13-3-10-2-11(4-13)6-14(22,5-10)8-13/h4-7,10-15,18H,3,8-9,16-17,19H2,1-2H3;9-11,22H,2-8H2,1H3,(H,23,24,25)/q+1;/p-1.
What are the key properties of [2-(1-ethylcyclopentyl)oxy-2-oxoethyl] 3-dibenzothiophen-5-ium-5-yl-4-methoxybenzoate;1,1,2,2-tetrafluoro-3-[2-(3-hydroxy-1-adamantyl)acetyl]oxybutane-1-sulfonate?
[2-(1-ethylcyclopentyl)oxy-2-oxoethyl] 3-dibenzothiophen-5-ium-5-yl-4-methoxybenzoate;1,1,2,2-tetrafluoro-3-[2-(3-hydroxy-1-adamantyl)acetyl]oxybutane-1-sulfonate has a molecular weight of 907.01 g/mol, XLogP of 9.58, 13 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1-ethylcyclopentyl)oxy-2-oxoethyl] 3-dibenzothiophen-5-ium-5-yl-4-methoxybenzoate;1,1,2,2-tetrafluoro-3-[2-(3-hydroxy-1-adamantyl)acetyl]oxybutane-1-sulfonate is sourced from PubChem (CID 86712479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).