1,1-difluoro-2-(2-methylprop-2-enoyloxy)ethanesulfonate;(1-ethylcyclopentyl) 2-(4-dibenzothiophen-5-ium-5-yl-2,6-dimethylphenoxy)acetate

C35H38F2O8S2 — CID 86712465

IUPAC1,1-difluoro-2-(2-methylprop-2-enoyloxy)ethanesulfonate;(1-ethylcyclopentyl) 2-(4-dibenzothiophen-5-ium-5-yl-2,6-dimethylphenoxy)acetate
SMILESC=C(C)C(=O)OCC(F)(F)S(=O)(=O)[O-].CCC1(OC(=O)COc2c(C)cc(-[s+]3c4ccccc4c4ccccc43)cc2C)CCCC1
InChIInChI=1S/C29H31O3S.C6H8F2O5S/c1-4-29(15-9-10-16-29)32-27(30)19-31-28-20(2)17-22(18-21(28)3)33-25-13-7-5-11-23(25)24-12-6-8-14-26(24)33;1-4(2)5(9)13-3-6(7,8)14(10,11)12/h5-8,11-14,17-18H,4,9-10,15-16,19H2,1-3H3;1,3H2,2H3,(H,10,11,12)/q+1;/p-1
InChIKeyCWIQIWPSCBKHTO-UHFFFAOYSA-M
MW688.81 g/mol
LogP8.24
Rot. Bonds10

About 1,1-difluoro-2-(2-methylprop-2-enoyloxy)ethanesulfonate;(1-ethylcyclopentyl) 2-(4-dibenzothiophen-5-ium-5-yl-2,6-dimethylphenoxy)acetate

1,1-difluoro-2-(2-methylprop-2-enoyloxy)ethanesulfonate;(1-ethylcyclopentyl) 2-(4-dibenzothiophen-5-ium-5-yl-2,6-dimethylphenoxy)acetate (PubChem CID 86712465) has the molecular formula C35H38F2O8S2 and a molecular weight of 688.81 g/mol. Its IUPAC name is 1,1-difluoro-2-(2-methylprop-2-enoyloxy)ethanesulfonate;(1-ethylcyclopentyl) 2-(4-dibenzothiophen-5-ium-5-yl-2,6-dimethylphenoxy)acetate.

Molecular Properties

Compound Name1,1-difluoro-2-(2-methylprop-2-enoyloxy)ethanesulfonate;(1-ethylcyclopentyl) 2-(4-dibenzothiophen-5-ium-5-yl-2,6-dimethylphenoxy)acetate
PubChem CID86712465
Molecular FormulaC35H38F2O8S2
Molecular Weight688.81 g/mol
Exact Mass688.20
IUPAC Name1,1-difluoro-2-(2-methylprop-2-enoyloxy)ethanesulfonate;(1-ethylcyclopentyl) 2-(4-dibenzothiophen-5-ium-5-yl-2,6-dimethylphenoxy)acetate
SMILESC=C(C)C(=O)OCC(F)(F)S(=O)(=O)[O-].CCC1(OC(=O)COc2c(C)cc(-[s+]3c4ccccc4c4ccccc43)cc2C)CCCC1
InChIInChI=1S/C29H31O3S.C6H8F2O5S/c1-4-29(15-9-10-16-29)32-27(30)19-31-28-20(2)17-22(18-21(28)3)33-25-13-7-5-11-23(25)24-12-6-8-14-26(24)33;1-4(2)5(9)13-3-6(7,8)14(10,11)12/h5-8,11-14,17-18H,4,9-10,15-16,19H2,1-3H3;1,3H2,2H3,(H,10,11,12)/q+1;/p-1
InChIKeyCWIQIWPSCBKHTO-UHFFFAOYSA-M
XLogP8.24
TPSA119.03 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.81
LogP ≤ 58.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'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;(1-ethylcyclopentyl) 2-(4-dibenzothiophen-5-ium-5-yl-2,6-dimethylphenoxy)acetate with MolForge

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Related Compounds

(2-Methylphenyl)-bis[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]sulfanium;trifluoromethanesulfonate
CID 22901765
(3-Methylphenyl)-bis[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]sulfanium;trifluoromethanesulfonate
CID 22901797
Tert-butyl 2-[4-[(3-methylphenyl)-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-(trifluoromethylsulfonyloxy)-lambda4-sulfanyl]phenoxy]acetate
CID 57142736
Tert-butyl 2-[4-[(2-methylphenyl)-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-(trifluoromethylsulfonyloxy)-lambda4-sulfanyl]phenoxy]acetate
CID 57211570
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-(3,5-dimethyl-4-(2-oxo-2-(2-phenylpropan-2-yloxy)ethoxy)phenyl)-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 86712475
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
Tert-butyl 2-[2-[4-(benzenesulfonyl)-3-(trifluoromethyl)phenyl]-4-fluorophenoxy]acetate
CID 91331895
5-(4-(2-(2-Methoxyethoxy)ethoxy)-3,5-dimethylphenyl)-5H-dibenzo[b,d]thiophen-5-ium 1,1-difluoro-2-(methacryloyloxy)ethanesulfonate
CID 131747241
2-[2-[4-Bis(4-methylphenyl)sulfonio-2,6-dimethylphenoxy]acetyl]oxy-1,1-difluoroethanesulfonate
CID 140622339
2-[2-[4-Bis(4-tert-butylphenyl)sulfonio-2,6-dimethylphenoxy]acetyl]oxy-1,1-difluoroethanesulfonate
CID 140622343
2-[2-(4-Diphenylsulfonio-2,6-dimethylphenoxy)acetyl]oxy-1,1-difluoroethanesulfonate
CID 140622345

Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-2-(2-methylprop-2-enoyloxy)ethanesulfonate;(1-ethylcyclopentyl) 2-(4-dibenzothiophen-5-ium-5-yl-2,6-dimethylphenoxy)acetate?
The IUPAC name of 1,1-difluoro-2-(2-methylprop-2-enoyloxy)ethanesulfonate;(1-ethylcyclopentyl) 2-(4-dibenzothiophen-5-ium-5-yl-2,6-dimethylphenoxy)acetate (CID 86712465) is 1,1-difluoro-2-(2-methylprop-2-enoyloxy)ethanesulfonate;(1-ethylcyclopentyl) 2-(4-dibenzothiophen-5-ium-5-yl-2,6-dimethylphenoxy)acetate.
What is the SMILES notation for 1,1-difluoro-2-(2-methylprop-2-enoyloxy)ethanesulfonate;(1-ethylcyclopentyl) 2-(4-dibenzothiophen-5-ium-5-yl-2,6-dimethylphenoxy)acetate?
The canonical SMILES for 1,1-difluoro-2-(2-methylprop-2-enoyloxy)ethanesulfonate;(1-ethylcyclopentyl) 2-(4-dibenzothiophen-5-ium-5-yl-2,6-dimethylphenoxy)acetate is C=C(C)C(=O)OCC(F)(F)S(=O)(=O)[O-].CCC1(OC(=O)COc2c(C)cc(-[s+]3c4ccccc4c4ccccc43)cc2C)CCCC1.
What is the InChIKey of 1,1-difluoro-2-(2-methylprop-2-enoyloxy)ethanesulfonate;(1-ethylcyclopentyl) 2-(4-dibenzothiophen-5-ium-5-yl-2,6-dimethylphenoxy)acetate?
The InChIKey is CWIQIWPSCBKHTO-UHFFFAOYSA-M. The full InChI is InChI=1S/C29H31O3S.C6H8F2O5S/c1-4-29(15-9-10-16-29)32-27(30)19-31-28-20(2)17-22(18-21(28)3)33-25-13-7-5-11-23(25)24-12-6-8-14-26(24)33;1-4(2)5(9)13-3-6(7,8)14(10,11)12/h5-8,11-14,17-18H,4,9-10,15-16,19H2,1-3H3;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;(1-ethylcyclopentyl) 2-(4-dibenzothiophen-5-ium-5-yl-2,6-dimethylphenoxy)acetate?
1,1-difluoro-2-(2-methylprop-2-enoyloxy)ethanesulfonate;(1-ethylcyclopentyl) 2-(4-dibenzothiophen-5-ium-5-yl-2,6-dimethylphenoxy)acetate has a molecular weight of 688.81 g/mol, XLogP of 8.24, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-2-(2-methylprop-2-enoyloxy)ethanesulfonate;(1-ethylcyclopentyl) 2-(4-dibenzothiophen-5-ium-5-yl-2,6-dimethylphenoxy)acetate is sourced from PubChem (CID 86712465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).