1,1-difluoro-2-[2-[2-[[5-[4-methoxy-3-[1-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-4-[(4-methyl-4-tetracyclo[5.3.1.03,9.05,9]undecanyl)oxy]-1,4-dioxobutan-2-yl]phenyl]dibenzothiophen-5-ium-3-yl]methyl]prop-2-enoyloxy]acetyl]oxyethanesulfonic acid

C56H61F2O14S2+ — CID 147782493

IUPAC1,1-difluoro-2-[2-[2-[[5-[4-methoxy-3-[1-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-4-[(4-methyl-4-tetracyclo[5.3.1.03,9.05,9]undecanyl)oxy]-1,4-dioxobutan-2-yl]phenyl]dibenzothiophen-5-ium-3-yl]methyl]prop-2-enoyloxy]acetyl]oxyethanesulfonic acid
SMILESC=C(Cc1ccc2c3ccccc3[s+](-c3ccc(OC)c(C(CC(=O)OC4(C)C5CC6CC7CC4C5(C6)C7)C(=O)OCC(=O)OC4(C)C5CC6CC(C5)CC4C6)c3)c2c1)C(=O)OCC(=O)OCC(F)(F)S(=O)(=O)O
InChIInChI=1S/C56H60F2O14S2/c1-30(51(62)68-27-49(60)70-29-56(57,58)74(64,65)66)13-31-9-11-40-39-7-5-6-8-44(39)73(45(40)20-31)38-10-12-43(67-4)41(23-38)42(24-48(59)71-54(3)46-21-34-15-35-22-47(54)55(46,25-34)26-35)52(63)69-28-50(61)72-53(2)36-16-32-14-33(18-36)19-37(53)17-32/h5-12,20,23,32-37,42,46-47H,1,13-19,21-22,24-29H2,2-4H3/p+1
InChIKeyHIBAGYRYUZVFSP-UHFFFAOYSA-O
MW1060.22 g/mol
LogP9.94
Rot. Bonds18

About 1,1-difluoro-2-[2-[2-[[5-[4-methoxy-3-[1-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-4-[(4-methyl-4-tetracyclo[5.3.1.03,9.05,9]undecanyl)oxy]-1,4-dioxobutan-2-yl]phenyl]dibenzothiophen-5-ium-3-yl]methyl]prop-2-enoyloxy]acetyl]oxyethanesulfonic acid

1,1-difluoro-2-[2-[2-[[5-[4-methoxy-3-[1-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-4-[(4-methyl-4-tetracyclo[5.3.1.03,9.05,9]undecanyl)oxy]-1,4-dioxobutan-2-yl]phenyl]dibenzothiophen-5-ium-3-yl]methyl]prop-2-enoyloxy]acetyl]oxyethanesulfonic acid (PubChem CID 147782493) has the molecular formula C56H61F2O14S2+ and a molecular weight of 1060.22 g/mol. Its IUPAC name is 1,1-difluoro-2-[2-[2-[[5-[4-methoxy-3-[1-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-4-[(4-methyl-4-tetracyclo[5.3.1.03,9.05,9]undecanyl)oxy]-1,4-dioxobutan-2-yl]phenyl]dibenzothiophen-5-ium-3-yl]methyl]prop-2-enoyloxy]acetyl]oxyethanesulfonic acid.

Molecular Properties

Compound Name1,1-difluoro-2-[2-[2-[[5-[4-methoxy-3-[1-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-4-[(4-methyl-4-tetracyclo[5.3.1.03,9.05,9]undecanyl)oxy]-1,4-dioxobutan-2-yl]phenyl]dibenzothiophen-5-ium-3-yl]methyl]prop-2-enoyloxy]acetyl]oxyethanesulfonic acid
PubChem CID147782493
Molecular FormulaC56H61F2O14S2+
Molecular Weight1060.22 g/mol
Exact Mass1059.35
IUPAC Name1,1-difluoro-2-[2-[2-[[5-[4-methoxy-3-[1-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-4-[(4-methyl-4-tetracyclo[5.3.1.03,9.05,9]undecanyl)oxy]-1,4-dioxobutan-2-yl]phenyl]dibenzothiophen-5-ium-3-yl]methyl]prop-2-enoyloxy]acetyl]oxyethanesulfonic acid
SMILESC=C(Cc1ccc2c3ccccc3[s+](-c3ccc(OC)c(C(CC(=O)OC4(C)C5CC6CC7CC4C5(C6)C7)C(=O)OCC(=O)OC4(C)C5CC6CC(C5)CC4C6)c3)c2c1)C(=O)OCC(=O)OCC(F)(F)S(=O)(=O)O
InChIInChI=1S/C56H60F2O14S2/c1-30(51(62)68-27-49(60)70-29-56(57,58)74(64,65)66)13-31-9-11-40-39-7-5-6-8-44(39)73(45(40)20-31)38-10-12-43(67-4)41(23-38)42(24-48(59)71-54(3)46-21-34-15-35-22-47(54)55(46,25-34)26-35)52(63)69-28-50(61)72-53(2)36-16-32-14-33(18-36)19-37(53)17-32/h5-12,20,23,32-37,42,46-47H,1,13-19,21-22,24-29H2,2-4H3/p+1
InChIKeyHIBAGYRYUZVFSP-UHFFFAOYSA-O
XLogP9.94
TPSA195.10 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds18
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001060.22
LogP ≤ 59.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 1,1-difluoro-2-[2-[2-[[5-[4-methoxy-3-[1-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-4-[(4-methyl-4-tetracyclo[5.3.1.03,9.05,9]undecanyl)oxy]-1,4-dioxobutan-2-yl]phenyl]dibenzothiophen-5-ium-3-yl]methyl]prop-2-enoyloxy]acetyl]oxyethanesulfonic acid with MolForge

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Related Compounds

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
4-[(4R)-4-(10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)pentanoyl]oxy-1,1,2,2-tetrafluorobutane-1-sulfonate;4-O-(1-ethylcyclopentyl) 1-O-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 2-(5-dibenzothiophen-5-ium-5-yl-2-methoxyphenyl)butanedioate
CID 117974337
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
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
4-O-(1-ethylcyclopentyl) 1-O-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 2-[5-[5-[4-[(4R)-4-(10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)pentanoyl]oxy-1,1,2,2-tetrafluorobutyl]sulfonyloxydibenzothiophen-5-yl]-2-methoxyphenyl]butanedioate
CID 140670174
[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
4-[6-[5-[3,5-Dimethyl-4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenyl]dibenzothiophen-5-ium-3-yl]-3-hydroxyadamantane-1-carbonyl]oxy-1,1,2,2-tetrafluorobutane-1-sulfonic acid
CID 147209999
bis(4-tert-butylphenyl)iodanium;(4-tert-butylphenyl)-phenyliodanium;tetrakis(1,1-difluoro-2-(2-methylprop-2-enoyloxy)ethanesulfonate);(2-methyl-2-adamantyl) 2-(4-dibenzothiophen-5-ium-5-yl-2,6-dimethylphenoxy)acetate;4-O-(2-methyl-2-adamantyl) 1-O-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 2-(5-dibenzothiophen-5-ium-5-yl-2-methoxyphenyl)butanedioate
CID 157841320
4-O-(2-methyl-2-adamantyl) 1-O-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 2-(5-dibenzothiophen-5-ium-5-yl-2-methoxyphenyl)butanedioate;1,1,2,2-tetrafluoro-4-(3-hydroxyadamantane-1-carbonyl)oxybutane-1-sulfonate
CID 159098586
4-O-(2-methyl-2-adamantyl) 1-O-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 2-(5-dibenzothiophen-5-ium-5-yl-2-methoxyphenyl)butanedioate;3,3,4,4-tetrafluoropentyl 3-hydroxyadamantane-1-carboxylate
CID 159664924

Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-2-[2-[2-[[5-[4-methoxy-3-[1-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-4-[(4-methyl-4-tetracyclo[5.3.1.03,9.05,9]undecanyl)oxy]-1,4-dioxobutan-2-yl]phenyl]dibenzothiophen-5-ium-3-yl]methyl]prop-2-enoyloxy]acetyl]oxyethanesulfonic acid?
The IUPAC name of 1,1-difluoro-2-[2-[2-[[5-[4-methoxy-3-[1-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-4-[(4-methyl-4-tetracyclo[5.3.1.03,9.05,9]undecanyl)oxy]-1,4-dioxobutan-2-yl]phenyl]dibenzothiophen-5-ium-3-yl]methyl]prop-2-enoyloxy]acetyl]oxyethanesulfonic acid (CID 147782493) is 1,1-difluoro-2-[2-[2-[[5-[4-methoxy-3-[1-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-4-[(4-methyl-4-tetracyclo[5.3.1.03,9.05,9]undecanyl)oxy]-1,4-dioxobutan-2-yl]phenyl]dibenzothiophen-5-ium-3-yl]methyl]prop-2-enoyloxy]acetyl]oxyethanesulfonic acid.
What is the SMILES notation for 1,1-difluoro-2-[2-[2-[[5-[4-methoxy-3-[1-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-4-[(4-methyl-4-tetracyclo[5.3.1.03,9.05,9]undecanyl)oxy]-1,4-dioxobutan-2-yl]phenyl]dibenzothiophen-5-ium-3-yl]methyl]prop-2-enoyloxy]acetyl]oxyethanesulfonic acid?
The canonical SMILES for 1,1-difluoro-2-[2-[2-[[5-[4-methoxy-3-[1-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-4-[(4-methyl-4-tetracyclo[5.3.1.03,9.05,9]undecanyl)oxy]-1,4-dioxobutan-2-yl]phenyl]dibenzothiophen-5-ium-3-yl]methyl]prop-2-enoyloxy]acetyl]oxyethanesulfonic acid is C=C(Cc1ccc2c3ccccc3[s+](-c3ccc(OC)c(C(CC(=O)OC4(C)C5CC6CC7CC4C5(C6)C7)C(=O)OCC(=O)OC4(C)C5CC6CC(C5)CC4C6)c3)c2c1)C(=O)OCC(=O)OCC(F)(F)S(=O)(=O)O.
What is the InChIKey of 1,1-difluoro-2-[2-[2-[[5-[4-methoxy-3-[1-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-4-[(4-methyl-4-tetracyclo[5.3.1.03,9.05,9]undecanyl)oxy]-1,4-dioxobutan-2-yl]phenyl]dibenzothiophen-5-ium-3-yl]methyl]prop-2-enoyloxy]acetyl]oxyethanesulfonic acid?
The InChIKey is HIBAGYRYUZVFSP-UHFFFAOYSA-O. The full InChI is InChI=1S/C56H60F2O14S2/c1-30(51(62)68-27-49(60)70-29-56(57,58)74(64,65)66)13-31-9-11-40-39-7-5-6-8-44(39)73(45(40)20-31)38-10-12-43(67-4)41(23-38)42(24-48(59)71-54(3)46-21-34-15-35-22-47(54)55(46,25-34)26-35)52(63)69-28-50(61)72-53(2)36-16-32-14-33(18-36)19-37(53)17-32/h5-12,20,23,32-37,42,46-47H,1,13-19,21-22,24-29H2,2-4H3/p+1.
What are the key properties of 1,1-difluoro-2-[2-[2-[[5-[4-methoxy-3-[1-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-4-[(4-methyl-4-tetracyclo[5.3.1.03,9.05,9]undecanyl)oxy]-1,4-dioxobutan-2-yl]phenyl]dibenzothiophen-5-ium-3-yl]methyl]prop-2-enoyloxy]acetyl]oxyethanesulfonic acid?
1,1-difluoro-2-[2-[2-[[5-[4-methoxy-3-[1-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-4-[(4-methyl-4-tetracyclo[5.3.1.03,9.05,9]undecanyl)oxy]-1,4-dioxobutan-2-yl]phenyl]dibenzothiophen-5-ium-3-yl]methyl]prop-2-enoyloxy]acetyl]oxyethanesulfonic acid has a molecular weight of 1060.22 g/mol, XLogP of 9.94, 18 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-2-[2-[2-[[5-[4-methoxy-3-[1-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-4-[(4-methyl-4-tetracyclo[5.3.1.03,9.05,9]undecanyl)oxy]-1,4-dioxobutan-2-yl]phenyl]dibenzothiophen-5-ium-3-yl]methyl]prop-2-enoyloxy]acetyl]oxyethanesulfonic acid is sourced from PubChem (CID 147782493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).