1,1-difluoro-2-(2-methylprop-2-enoyloxy)ethanesulfonate;[2-(1-ethylcyclopentyl)oxy-2-oxoethyl] 3-dibenzothiophen-5-ium-5-yl-4-methoxybenzoate

C35H36F2O10S2 — CID 86712468

IUPAC1,1-difluoro-2-(2-methylprop-2-enoyloxy)ethanesulfonate;[2-(1-ethylcyclopentyl)oxy-2-oxoethyl] 3-dibenzothiophen-5-ium-5-yl-4-methoxybenzoate
SMILESC=C(C)C(=O)OCC(F)(F)S(=O)(=O)[O-].CCC1(OC(=O)COC(=O)c2ccc(OC)c(-[s+]3c4ccccc4c4ccccc43)c2)CCCC1
InChIInChI=1S/C29H29O5S.C6H8F2O5S/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;1-4(2)5(9)13-3-6(7,8)14(10,11)12/h4-7,10-15,18H,3,8-9,16-17,19H2,1-2H3;1,3H2,2H3,(H,10,11,12)/q+1;/p-1
InChIKeyFNQJGGIGQUGVIZ-UHFFFAOYSA-M
MW718.79 g/mol
LogP7.41
Rot. Bonds11

About 1,1-difluoro-2-(2-methylprop-2-enoyloxy)ethanesulfonate;[2-(1-ethylcyclopentyl)oxy-2-oxoethyl] 3-dibenzothiophen-5-ium-5-yl-4-methoxybenzoate

1,1-difluoro-2-(2-methylprop-2-enoyloxy)ethanesulfonate;[2-(1-ethylcyclopentyl)oxy-2-oxoethyl] 3-dibenzothiophen-5-ium-5-yl-4-methoxybenzoate (PubChem CID 86712468) has the molecular formula C35H36F2O10S2 and a molecular weight of 718.79 g/mol. Its IUPAC name is 1,1-difluoro-2-(2-methylprop-2-enoyloxy)ethanesulfonate;[2-(1-ethylcyclopentyl)oxy-2-oxoethyl] 3-dibenzothiophen-5-ium-5-yl-4-methoxybenzoate.

Molecular Properties

Compound Name1,1-difluoro-2-(2-methylprop-2-enoyloxy)ethanesulfonate;[2-(1-ethylcyclopentyl)oxy-2-oxoethyl] 3-dibenzothiophen-5-ium-5-yl-4-methoxybenzoate
PubChem CID86712468
Molecular FormulaC35H36F2O10S2
Molecular Weight718.79 g/mol
Exact Mass718.17
IUPAC Name1,1-difluoro-2-(2-methylprop-2-enoyloxy)ethanesulfonate;[2-(1-ethylcyclopentyl)oxy-2-oxoethyl] 3-dibenzothiophen-5-ium-5-yl-4-methoxybenzoate
SMILESC=C(C)C(=O)OCC(F)(F)S(=O)(=O)[O-].CCC1(OC(=O)COC(=O)c2ccc(OC)c(-[s+]3c4ccccc4c4ccccc43)c2)CCCC1
InChIInChI=1S/C29H29O5S.C6H8F2O5S/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;1-4(2)5(9)13-3-6(7,8)14(10,11)12/h4-7,10-15,18H,3,8-9,16-17,19H2,1-2H3;1,3H2,2H3,(H,10,11,12)/q+1;/p-1
InChIKeyFNQJGGIGQUGVIZ-UHFFFAOYSA-M
XLogP7.41
TPSA145.33 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500718.79
LogP ≤ 57.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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'}

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Related Compounds

Tert-butyl 3-[2-[2-[(1,1-dioxo-1-benzothiophen-2-yl)methoxy]-2-oxoethoxy]ethyl]-4-(2,2,2-trifluoroacetyl)oxybenzoate
CID 70041675
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
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
[2-(1-Ethylcyclopentyl)oxy-2-oxoethyl] 3-[2-benzoyl-4-(trifluoromethyl)phenyl]sulfanyl-4-methoxybenzoate
CID 122705360
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
[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
[2-(1-Ethylcyclopentyl)oxy-2-oxoethyl] 4-methoxy-3-[9-oxo-2-(trifluoromethyl)thioxanthen-10-ium-10-yl]benzoate
CID 149359753
[5-[2-[2-(3-Fluorophenyl)propan-2-yloxy]-2-oxoethoxy]carbonyl-2-methoxyphenyl]-diphenylsulfanium
CID 169017030
[5-[2-[1-(3-Fluorophenyl)cyclopentyl]oxy-2-oxoethoxy]carbonyl-2-methoxyphenyl]-diphenylsulfanium
CID 169017094
[2-Methoxy-5-[2-oxo-2-[2-[4-(trifluoromethoxy)phenyl]propan-2-yloxy]ethoxy]carbonylphenyl]-diphenylsulfanium
CID 169017226
[5-[2-[2-(4-Fluorophenyl)propan-2-yloxy]-2-oxoethoxy]carbonyl-2-methoxyphenyl]-diphenylsulfanium
CID 169017299

Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-2-(2-methylprop-2-enoyloxy)ethanesulfonate;[2-(1-ethylcyclopentyl)oxy-2-oxoethyl] 3-dibenzothiophen-5-ium-5-yl-4-methoxybenzoate?
The IUPAC name of 1,1-difluoro-2-(2-methylprop-2-enoyloxy)ethanesulfonate;[2-(1-ethylcyclopentyl)oxy-2-oxoethyl] 3-dibenzothiophen-5-ium-5-yl-4-methoxybenzoate (CID 86712468) is 1,1-difluoro-2-(2-methylprop-2-enoyloxy)ethanesulfonate;[2-(1-ethylcyclopentyl)oxy-2-oxoethyl] 3-dibenzothiophen-5-ium-5-yl-4-methoxybenzoate.
What is the SMILES notation for 1,1-difluoro-2-(2-methylprop-2-enoyloxy)ethanesulfonate;[2-(1-ethylcyclopentyl)oxy-2-oxoethyl] 3-dibenzothiophen-5-ium-5-yl-4-methoxybenzoate?
The canonical SMILES for 1,1-difluoro-2-(2-methylprop-2-enoyloxy)ethanesulfonate;[2-(1-ethylcyclopentyl)oxy-2-oxoethyl] 3-dibenzothiophen-5-ium-5-yl-4-methoxybenzoate is C=C(C)C(=O)OCC(F)(F)S(=O)(=O)[O-].CCC1(OC(=O)COC(=O)c2ccc(OC)c(-[s+]3c4ccccc4c4ccccc43)c2)CCCC1.
What is the InChIKey of 1,1-difluoro-2-(2-methylprop-2-enoyloxy)ethanesulfonate;[2-(1-ethylcyclopentyl)oxy-2-oxoethyl] 3-dibenzothiophen-5-ium-5-yl-4-methoxybenzoate?
The InChIKey is FNQJGGIGQUGVIZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C29H29O5S.C6H8F2O5S/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;1-4(2)5(9)13-3-6(7,8)14(10,11)12/h4-7,10-15,18H,3,8-9,16-17,19H2,1-2H3;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;[2-(1-ethylcyclopentyl)oxy-2-oxoethyl] 3-dibenzothiophen-5-ium-5-yl-4-methoxybenzoate?
1,1-difluoro-2-(2-methylprop-2-enoyloxy)ethanesulfonate;[2-(1-ethylcyclopentyl)oxy-2-oxoethyl] 3-dibenzothiophen-5-ium-5-yl-4-methoxybenzoate has a molecular weight of 718.79 g/mol, XLogP of 7.41, 11 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-2-(2-methylprop-2-enoyloxy)ethanesulfonate;[2-(1-ethylcyclopentyl)oxy-2-oxoethyl] 3-dibenzothiophen-5-ium-5-yl-4-methoxybenzoate is sourced from PubChem (CID 86712468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).