[2-(1-ethylcyclopentyl)oxy-2-oxoethyl] 3-[5-[1,1-difluoro-2-(2-methylprop-2-enoyloxy)ethyl]sulfonyloxydibenzothiophen-5-yl]-4-methoxybenzoate

C35H36F2O10S2 — CID 140636024

IUPAC[2-(1-ethylcyclopentyl)oxy-2-oxoethyl] 3-[5-[1,1-difluoro-2-(2-methylprop-2-enoyloxy)ethyl]sulfonyloxydibenzothiophen-5-yl]-4-methoxybenzoate
SMILESC=C(C)C(=O)OCC(F)(F)S(=O)(=O)OS1(c2cc(C(=O)OCC(=O)OC3(CC)CCCC3)ccc2OC)c2ccccc2-c2ccccc21
InChIInChI=1S/C35H36F2O10S2/c1-5-34(18-10-11-19-34)46-31(38)21-44-33(40)24-16-17-27(43-4)30(20-24)48(47-49(41,42)35(36,37)22-45-32(39)23(2)3)28-14-8-6-12-25(28)26-13-7-9-15-29(26)48/h6-9,12-17,20H,2,5,10-11,18-19,21-22H2,1,3-4H3
InChIKeyLDHMYDAFXAVDOW-UHFFFAOYSA-N
MW718.79 g/mol
LogP7.35
Rot. Bonds13

About [2-(1-ethylcyclopentyl)oxy-2-oxoethyl] 3-[5-[1,1-difluoro-2-(2-methylprop-2-enoyloxy)ethyl]sulfonyloxydibenzothiophen-5-yl]-4-methoxybenzoate

[2-(1-ethylcyclopentyl)oxy-2-oxoethyl] 3-[5-[1,1-difluoro-2-(2-methylprop-2-enoyloxy)ethyl]sulfonyloxydibenzothiophen-5-yl]-4-methoxybenzoate (PubChem CID 140636024) has the molecular formula C35H36F2O10S2 and a molecular weight of 718.79 g/mol. Its IUPAC name is [2-(1-ethylcyclopentyl)oxy-2-oxoethyl] 3-[5-[1,1-difluoro-2-(2-methylprop-2-enoyloxy)ethyl]sulfonyloxydibenzothiophen-5-yl]-4-methoxybenzoate.

Molecular Properties

Compound Name[2-(1-ethylcyclopentyl)oxy-2-oxoethyl] 3-[5-[1,1-difluoro-2-(2-methylprop-2-enoyloxy)ethyl]sulfonyloxydibenzothiophen-5-yl]-4-methoxybenzoate
PubChem CID140636024
Molecular FormulaC35H36F2O10S2
Molecular Weight718.79 g/mol
Exact Mass718.17
IUPAC Name[2-(1-ethylcyclopentyl)oxy-2-oxoethyl] 3-[5-[1,1-difluoro-2-(2-methylprop-2-enoyloxy)ethyl]sulfonyloxydibenzothiophen-5-yl]-4-methoxybenzoate
SMILESC=C(C)C(=O)OCC(F)(F)S(=O)(=O)OS1(c2cc(C(=O)OCC(=O)OC3(CC)CCCC3)ccc2OC)c2ccccc2-c2ccccc21
InChIInChI=1S/C35H36F2O10S2/c1-5-34(18-10-11-19-34)46-31(38)21-44-33(40)24-16-17-27(43-4)30(20-24)48(47-49(41,42)35(36,37)22-45-32(39)23(2)3)28-14-8-6-12-25(28)26-13-7-9-15-29(26)48/h6-9,12-17,20H,2,5,10-11,18-19,21-22H2,1,3-4H3
InChIKeyLDHMYDAFXAVDOW-UHFFFAOYSA-N
XLogP7.35
TPSA131.50 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500718.79
LogP ≤ 57.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', '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 1,1-difluoro-2-(methacryloyloxy)ethanesulfonate
CID 86712468
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
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 [2-(1-ethylcyclopentyl)oxy-2-oxoethyl] 3-[5-[1,1-difluoro-2-(2-methylprop-2-enoyloxy)ethyl]sulfonyloxydibenzothiophen-5-yl]-4-methoxybenzoate?
The IUPAC name of [2-(1-ethylcyclopentyl)oxy-2-oxoethyl] 3-[5-[1,1-difluoro-2-(2-methylprop-2-enoyloxy)ethyl]sulfonyloxydibenzothiophen-5-yl]-4-methoxybenzoate (CID 140636024) is [2-(1-ethylcyclopentyl)oxy-2-oxoethyl] 3-[5-[1,1-difluoro-2-(2-methylprop-2-enoyloxy)ethyl]sulfonyloxydibenzothiophen-5-yl]-4-methoxybenzoate.
What is the SMILES notation for [2-(1-ethylcyclopentyl)oxy-2-oxoethyl] 3-[5-[1,1-difluoro-2-(2-methylprop-2-enoyloxy)ethyl]sulfonyloxydibenzothiophen-5-yl]-4-methoxybenzoate?
The canonical SMILES for [2-(1-ethylcyclopentyl)oxy-2-oxoethyl] 3-[5-[1,1-difluoro-2-(2-methylprop-2-enoyloxy)ethyl]sulfonyloxydibenzothiophen-5-yl]-4-methoxybenzoate is C=C(C)C(=O)OCC(F)(F)S(=O)(=O)OS1(c2cc(C(=O)OCC(=O)OC3(CC)CCCC3)ccc2OC)c2ccccc2-c2ccccc21.
What is the InChIKey of [2-(1-ethylcyclopentyl)oxy-2-oxoethyl] 3-[5-[1,1-difluoro-2-(2-methylprop-2-enoyloxy)ethyl]sulfonyloxydibenzothiophen-5-yl]-4-methoxybenzoate?
The InChIKey is LDHMYDAFXAVDOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36F2O10S2/c1-5-34(18-10-11-19-34)46-31(38)21-44-33(40)24-16-17-27(43-4)30(20-24)48(47-49(41,42)35(36,37)22-45-32(39)23(2)3)28-14-8-6-12-25(28)26-13-7-9-15-29(26)48/h6-9,12-17,20H,2,5,10-11,18-19,21-22H2,1,3-4H3.
What are the key properties of [2-(1-ethylcyclopentyl)oxy-2-oxoethyl] 3-[5-[1,1-difluoro-2-(2-methylprop-2-enoyloxy)ethyl]sulfonyloxydibenzothiophen-5-yl]-4-methoxybenzoate?
[2-(1-ethylcyclopentyl)oxy-2-oxoethyl] 3-[5-[1,1-difluoro-2-(2-methylprop-2-enoyloxy)ethyl]sulfonyloxydibenzothiophen-5-yl]-4-methoxybenzoate has a molecular weight of 718.79 g/mol, XLogP of 7.35, 13 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1-ethylcyclopentyl)oxy-2-oxoethyl] 3-[5-[1,1-difluoro-2-(2-methylprop-2-enoyloxy)ethyl]sulfonyloxydibenzothiophen-5-yl]-4-methoxybenzoate is sourced from PubChem (CID 140636024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).