1,1-difluoro-2-(2-methylprop-2-enoyloxy)ethanesulfonate;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

C53H60F2O12S2 — CID 131747242

IUPAC1,1-difluoro-2-(2-methylprop-2-enoyloxy)ethanesulfonate;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
SMILESC=C(C)C(=O)OCC(F)(F)S(=O)(=O)[O-].COc1ccc(-[s+]2c3ccccc3c3ccccc32)cc1C(CC(=O)OC1(C)C2CC3CC(C2)CC1C3)C(=O)OCC(=O)OC1(C)C2CC3CC(C2)CC1C3
InChIInChI=1S/C47H53O7S.C6H8F2O5S/c1-46(31-16-27-14-28(18-31)19-32(46)17-27)53-43(48)25-39(45(50)52-26-44(49)54-47(2)33-20-29-15-30(22-33)23-34(47)21-29)38-24-35(12-13-40(38)51-3)55-41-10-6-4-8-36(41)37-9-5-7-11-42(37)55;1-4(2)5(9)13-3-6(7,8)14(10,11)12/h4-13,24,27-34,39H,14-23,25-26H2,1-3H3;1,3H2,2H3,(H,10,11,12)/q+1;/p-1
InChIKeyCHZWIAWIUPZWHI-UHFFFAOYSA-M
MW991.18 g/mol
LogP10.52
Rot. Bonds14

About 1,1-difluoro-2-(2-methylprop-2-enoyloxy)ethanesulfonate;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-difluoro-2-(2-methylprop-2-enoyloxy)ethanesulfonate;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 (PubChem CID 131747242) has the molecular formula C53H60F2O12S2 and a molecular weight of 991.18 g/mol. Its IUPAC name is 1,1-difluoro-2-(2-methylprop-2-enoyloxy)ethanesulfonate;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.

Molecular Properties

Compound Name1,1-difluoro-2-(2-methylprop-2-enoyloxy)ethanesulfonate;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
PubChem CID131747242
Molecular FormulaC53H60F2O12S2
Molecular Weight991.18 g/mol
Exact Mass990.35
IUPAC Name1,1-difluoro-2-(2-methylprop-2-enoyloxy)ethanesulfonate;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
SMILESC=C(C)C(=O)OCC(F)(F)S(=O)(=O)[O-].COc1ccc(-[s+]2c3ccccc3c3ccccc32)cc1C(CC(=O)OC1(C)C2CC3CC(C2)CC1C3)C(=O)OCC(=O)OC1(C)C2CC3CC(C2)CC1C3
InChIInChI=1S/C47H53O7S.C6H8F2O5S/c1-46(31-16-27-14-28(18-31)19-32(46)17-27)53-43(48)25-39(45(50)52-26-44(49)54-47(2)33-20-29-15-30(22-33)23-34(47)21-29)38-24-35(12-13-40(38)51-3)55-41-10-6-4-8-36(41)37-9-5-7-11-42(37)55;1-4(2)5(9)13-3-6(7,8)14(10,11)12/h4-13,24,27-34,39H,14-23,25-26H2,1-3H3;1,3H2,2H3,(H,10,11,12)/q+1;/p-1
InChIKeyCHZWIAWIUPZWHI-UHFFFAOYSA-M
XLogP10.52
TPSA171.63 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500991.18
LogP ≤ 510.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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-methylprop-2-enoyloxy)ethanesulfonate;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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-(3,5-dimethyl-4-(2-oxo-2-(2-phenylpropan-2-yloxy)ethoxy)phenyl)-5H-dibenzo[b,d]thiophenium 1,1-difluoro-2-(methacryloyloxy)ethanesulfonate
CID 86712476
5-(5-((2-(1-ethylcyclopentyloxy)-2-oxoethoxy)carbonyl)-2-methoxyphenyl)-5H-dibenzo[b,d]thiophenium 3-hydroxyadamantane-acetoxy-1,1,2,2-tetrafluorobutane-1-sulfonate
CID 86712479
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-(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-[5-[3,5-Dimethyl-4-[2-oxo-2-(2-phenylpropan-2-yloxy)ethoxy]phenyl]dibenzothiophen-5-yl]oxysulfonyl-2,2-difluoroethyl] 2-methylprop-2-enoate
CID 140636015
[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
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

Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-2-(2-methylprop-2-enoyloxy)ethanesulfonate;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?
The IUPAC name of 1,1-difluoro-2-(2-methylprop-2-enoyloxy)ethanesulfonate;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 131747242) is 1,1-difluoro-2-(2-methylprop-2-enoyloxy)ethanesulfonate;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.
What is the SMILES notation for 1,1-difluoro-2-(2-methylprop-2-enoyloxy)ethanesulfonate;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?
The canonical SMILES for 1,1-difluoro-2-(2-methylprop-2-enoyloxy)ethanesulfonate;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 is C=C(C)C(=O)OCC(F)(F)S(=O)(=O)[O-].COc1ccc(-[s+]2c3ccccc3c3ccccc32)cc1C(CC(=O)OC1(C)C2CC3CC(C2)CC1C3)C(=O)OCC(=O)OC1(C)C2CC3CC(C2)CC1C3.
What is the InChIKey of 1,1-difluoro-2-(2-methylprop-2-enoyloxy)ethanesulfonate;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?
The InChIKey is CHZWIAWIUPZWHI-UHFFFAOYSA-M. The full InChI is InChI=1S/C47H53O7S.C6H8F2O5S/c1-46(31-16-27-14-28(18-31)19-32(46)17-27)53-43(48)25-39(45(50)52-26-44(49)54-47(2)33-20-29-15-30(22-33)23-34(47)21-29)38-24-35(12-13-40(38)51-3)55-41-10-6-4-8-36(41)37-9-5-7-11-42(37)55;1-4(2)5(9)13-3-6(7,8)14(10,11)12/h4-13,24,27-34,39H,14-23,25-26H2,1-3H3;1,3H2,2H3,(H,10,11,12)/q+1;/p-1.
What are the key properties of 1,1-difluoro-2-(2-methylprop-2-enoyloxy)ethanesulfonate;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-difluoro-2-(2-methylprop-2-enoyloxy)ethanesulfonate;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 has a molecular weight of 991.18 g/mol, XLogP of 10.52, 14 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-2-(2-methylprop-2-enoyloxy)ethanesulfonate;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 is sourced from PubChem (CID 131747242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).