1,1-difluoro-2-[2-(4-methoxyphenyl)sulfanylacetyl]oxyethanesulfonic acid;1,1-difluoro-2-(2-oxo-2-phenylacetyl)oxyethanesulfonic acid;1,1-difluoro-2-(2-oxo-3-phenylpropanoyl)oxyethanesulfonic acid;1,1-difluoro-2-(2-phenoxyacetyl)oxyethanesulfonic acid;1,1-difluoro-2-phenoxycarbonyloxyethanesulfonic acid;1,1-difluoro-2-(3-phenoxypropanoyloxy)ethanesulfonic acid;1,1-difluoro-2-(4-phenylbutanoyloxy)ethanesulfonic acid;1,1-difluoro-2-phenylmethoxycarbonyloxyethanesulfonic acid;1,1-difluoro-2-(3-phenylpropanoyloxy)ethanesulfonic acid;1,1-difluoro-2-(2-phenylsulfanylacetyl)oxyethanesulfonic acid

C105H106F20O57S12 — CID 159484155

IUPAC1,1-difluoro-2-[2-(4-methoxyphenyl)sulfanylacetyl]oxyethanesulfonic acid;1,1-difluoro-2-(2-oxo-2-phenylacetyl)oxyethanesulfonic acid;1,1-difluoro-2-(2-oxo-3-phenylpropanoyl)oxyethanesulfonic acid;1,1-difluoro-2-(2-phenoxyacetyl)oxyethanesulfonic acid;1,1-difluoro-2-phenoxycarbonyloxyethanesulfonic acid;1,1-difluoro-2-(3-phenoxypropanoyloxy)ethanesulfonic acid;1,1-difluoro-2-(4-phenylbutanoyloxy)ethanesulfonic acid;1,1-difluoro-2-phenylmethoxycarbonyloxyethanesulfonic acid;1,1-difluoro-2-(3-phenylpropanoyloxy)ethanesulfonic acid;1,1-difluoro-2-(2-phenylsulfanylacetyl)oxyethanesulfonic acid
SMILESCOc1ccc(SCC(=O)OCC(F)(F)S(=O)(=O)O)cc1.O=C(CCCc1ccccc1)OCC(F)(F)S(=O)(=O)O.O=C(CCOc1ccccc1)OCC(F)(F)S(=O)(=O)O.O=C(CCc1ccccc1)OCC(F)(F)S(=O)(=O)O.O=C(COc1ccccc1)OCC(F)(F)S(=O)(=O)O.O=C(CSc1ccccc1)OCC(F)(F)S(=O)(=O)O.O=C(Cc1ccccc1)C(=O)OCC(F)(F)S(=O)(=O)O.O=C(OCC(F)(F)S(=O)(=O)O)C(=O)c1ccccc1.O=C(OCC(F)(F)S(=O)(=O)O)Oc1ccccc1.O=C(OCc1ccccc1)OCC(F)(F)S(=O)(=O)O
InChIInChI=1S/C12H14F2O5S.C11H12F2O6S2.C11H10F2O6S.C11H12F2O6S.C11H12F2O5S.2C10H10F2O6S.C10H8F2O6S.C10H10F2O5S2.C9H8F2O6S/c13-12(14,20(16,17)18)9-19-11(15)8-4-7-10-5-2-1-3-6-10;1-18-8-2-4-9(5-3-8)20-6-10(14)19-7-11(12,13)21(15,16)17;12-11(13,20(16,17)18)7-19-10(15)9(14)6-8-4-2-1-3-5-8;12-11(13,20(15,16)17)8-19-10(14)6-7-18-9-4-2-1-3-5-9;12-11(13,19(15,16)17)8-18-10(14)7-6-9-4-2-1-3-5-9;11-10(12,19(14,15)16)7-18-9(13)6-17-8-4-2-1-3-5-8;11-10(12,19(14,15)16)7-18-9(13)17-6-8-4-2-1-3-5-8;11-10(12,19(15,16)17)6-18-9(14)8(13)7-4-2-1-3-5-7;11-10(12,19(14,15)16)7-17-9(13)6-18-8-4-2-1-3-5-8;10-9(11,18(13,14)15)6-16-8(12)17-7-4-2-1-3-5-7/h1-3,5-6H,4,7-9H2,(H,16,17,18);2-5H,6-7H2,1H3,(H,15,16,17);1-5H,6-7H2,(H,16,17,18);1-5H,6-8H2,(H,15,16,17);1-5H,6-8H2,(H,15,16,17);2*1-5H,6-7H2,(H,14,15,16);1-5H,6H2,(H,15,16,17);1-5H,6-7H2,(H,14,15,16);1-5H,6H2,(H,13,14,15)
InChIKeyLXJIVJXJZRODDN-UHFFFAOYSA-N
MW3044.71 g/mol
LogP15.08
Rot. Bonds59

About 1,1-difluoro-2-[2-(4-methoxyphenyl)sulfanylacetyl]oxyethanesulfonic acid;1,1-difluoro-2-(2-oxo-2-phenylacetyl)oxyethanesulfonic acid;1,1-difluoro-2-(2-oxo-3-phenylpropanoyl)oxyethanesulfonic acid;1,1-difluoro-2-(2-phenoxyacetyl)oxyethanesulfonic acid;1,1-difluoro-2-phenoxycarbonyloxyethanesulfonic acid;1,1-difluoro-2-(3-phenoxypropanoyloxy)ethanesulfonic acid;1,1-difluoro-2-(4-phenylbutanoyloxy)ethanesulfonic acid;1,1-difluoro-2-phenylmethoxycarbonyloxyethanesulfonic acid;1,1-difluoro-2-(3-phenylpropanoyloxy)ethanesulfonic acid;1,1-difluoro-2-(2-phenylsulfanylacetyl)oxyethanesulfonic acid

1,1-difluoro-2-[2-(4-methoxyphenyl)sulfanylacetyl]oxyethanesulfonic acid;1,1-difluoro-2-(2-oxo-2-phenylacetyl)oxyethanesulfonic acid;1,1-difluoro-2-(2-oxo-3-phenylpropanoyl)oxyethanesulfonic acid;1,1-difluoro-2-(2-phenoxyacetyl)oxyethanesulfonic acid;1,1-difluoro-2-phenoxycarbonyloxyethanesulfonic acid;1,1-difluoro-2-(3-phenoxypropanoyloxy)ethanesulfonic acid;1,1-difluoro-2-(4-phenylbutanoyloxy)ethanesulfonic acid;1,1-difluoro-2-phenylmethoxycarbonyloxyethanesulfonic acid;1,1-difluoro-2-(3-phenylpropanoyloxy)ethanesulfonic acid;1,1-difluoro-2-(2-phenylsulfanylacetyl)oxyethanesulfonic acid (PubChem CID 159484155) has the molecular formula C105H106F20O57S12 and a molecular weight of 3044.71 g/mol. Its IUPAC name is 1,1-difluoro-2-[2-(4-methoxyphenyl)sulfanylacetyl]oxyethanesulfonic acid;1,1-difluoro-2-(2-oxo-2-phenylacetyl)oxyethanesulfonic acid;1,1-difluoro-2-(2-oxo-3-phenylpropanoyl)oxyethanesulfonic acid;1,1-difluoro-2-(2-phenoxyacetyl)oxyethanesulfonic acid;1,1-difluoro-2-phenoxycarbonyloxyethanesulfonic acid;1,1-difluoro-2-(3-phenoxypropanoyloxy)ethanesulfonic acid;1,1-difluoro-2-(4-phenylbutanoyloxy)ethanesulfonic acid;1,1-difluoro-2-phenylmethoxycarbonyloxyethanesulfonic acid;1,1-difluoro-2-(3-phenylpropanoyloxy)ethanesulfonic acid;1,1-difluoro-2-(2-phenylsulfanylacetyl)oxyethanesulfonic acid.

Molecular Properties

Compound Name1,1-difluoro-2-[2-(4-methoxyphenyl)sulfanylacetyl]oxyethanesulfonic acid;1,1-difluoro-2-(2-oxo-2-phenylacetyl)oxyethanesulfonic acid;1,1-difluoro-2-(2-oxo-3-phenylpropanoyl)oxyethanesulfonic acid;1,1-difluoro-2-(2-phenoxyacetyl)oxyethanesulfonic acid;1,1-difluoro-2-phenoxycarbonyloxyethanesulfonic acid;1,1-difluoro-2-(3-phenoxypropanoyloxy)ethanesulfonic acid;1,1-difluoro-2-(4-phenylbutanoyloxy)ethanesulfonic acid;1,1-difluoro-2-phenylmethoxycarbonyloxyethanesulfonic acid;1,1-difluoro-2-(3-phenylpropanoyloxy)ethanesulfonic acid;1,1-difluoro-2-(2-phenylsulfanylacetyl)oxyethanesulfonic acid
PubChem CID159484155
Molecular FormulaC105H106F20O57S12
Molecular Weight3044.71 g/mol
Exact Mass3042.17
IUPAC Name1,1-difluoro-2-[2-(4-methoxyphenyl)sulfanylacetyl]oxyethanesulfonic acid;1,1-difluoro-2-(2-oxo-2-phenylacetyl)oxyethanesulfonic acid;1,1-difluoro-2-(2-oxo-3-phenylpropanoyl)oxyethanesulfonic acid;1,1-difluoro-2-(2-phenoxyacetyl)oxyethanesulfonic acid;1,1-difluoro-2-phenoxycarbonyloxyethanesulfonic acid;1,1-difluoro-2-(3-phenoxypropanoyloxy)ethanesulfonic acid;1,1-difluoro-2-(4-phenylbutanoyloxy)ethanesulfonic acid;1,1-difluoro-2-phenylmethoxycarbonyloxyethanesulfonic acid;1,1-difluoro-2-(3-phenylpropanoyloxy)ethanesulfonic acid;1,1-difluoro-2-(2-phenylsulfanylacetyl)oxyethanesulfonic acid
SMILESCOc1ccc(SCC(=O)OCC(F)(F)S(=O)(=O)O)cc1.O=C(CCCc1ccccc1)OCC(F)(F)S(=O)(=O)O.O=C(CCOc1ccccc1)OCC(F)(F)S(=O)(=O)O.O=C(CCc1ccccc1)OCC(F)(F)S(=O)(=O)O.O=C(COc1ccccc1)OCC(F)(F)S(=O)(=O)O.O=C(CSc1ccccc1)OCC(F)(F)S(=O)(=O)O.O=C(Cc1ccccc1)C(=O)OCC(F)(F)S(=O)(=O)O.O=C(OCC(F)(F)S(=O)(=O)O)C(=O)c1ccccc1.O=C(OCC(F)(F)S(=O)(=O)O)Oc1ccccc1.O=C(OCc1ccccc1)OCC(F)(F)S(=O)(=O)O
InChIInChI=1S/C12H14F2O5S.C11H12F2O6S2.C11H10F2O6S.C11H12F2O6S.C11H12F2O5S.2C10H10F2O6S.C10H8F2O6S.C10H10F2O5S2.C9H8F2O6S/c13-12(14,20(16,17)18)9-19-11(15)8-4-7-10-5-2-1-3-6-10;1-18-8-2-4-9(5-3-8)20-6-10(14)19-7-11(12,13)21(15,16)17;12-11(13,20(16,17)18)7-19-10(15)9(14)6-8-4-2-1-3-5-8;12-11(13,20(15,16)17)8-19-10(14)6-7-18-9-4-2-1-3-5-9;12-11(13,19(15,16)17)8-18-10(14)7-6-9-4-2-1-3-5-9;11-10(12,19(14,15)16)7-18-9(13)6-17-8-4-2-1-3-5-8;11-10(12,19(14,15)16)7-18-9(13)17-6-8-4-2-1-3-5-8;11-10(12,19(15,16)17)6-18-9(14)8(13)7-4-2-1-3-5-7;11-10(12,19(14,15)16)7-17-9(13)6-18-8-4-2-1-3-5-8;10-9(11,18(13,14)15)6-16-8(12)17-7-4-2-1-3-5-7/h1-3,5-6H,4,7-9H2,(H,16,17,18);2-5H,6-7H2,1H3,(H,15,16,17);1-5H,6-7H2,(H,16,17,18);1-5H,6-8H2,(H,15,16,17);1-5H,6-8H2,(H,15,16,17);2*1-5H,6-7H2,(H,14,15,16);1-5H,6H2,(H,15,16,17);1-5H,6-7H2,(H,14,15,16);1-5H,6H2,(H,13,14,15)
InChIKeyLXJIVJXJZRODDN-UHFFFAOYSA-N
XLogP15.08
TPSA886.99 Ų
H-Bond Donors10
H-Bond Acceptors49
Rotatable Bonds59
Heavy Atoms194
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003044.71
LogP ≤ 515.08
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1049

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 1,1-difluoro-2-[2-(4-methoxyphenyl)sulfanylacetyl]oxyethanesulfonic acid;1,1-difluoro-2-(2-oxo-2-phenylacetyl)oxyethanesulfonic acid;1,1-difluoro-2-(2-oxo-3-phenylpropanoyl)oxyethanesulfonic acid;1,1-difluoro-2-(2-phenoxyacetyl)oxyethanesulfonic acid;1,1-difluoro-2-phenoxycarbonyloxyethanesulfonic acid;1,1-difluoro-2-(3-phenoxypropanoyloxy)ethanesulfonic acid;1,1-difluoro-2-(4-phenylbutanoyloxy)ethanesulfonic acid;1,1-difluoro-2-phenylmethoxycarbonyloxyethanesulfonic acid;1,1-difluoro-2-(3-phenylpropanoyloxy)ethanesulfonic acid;1,1-difluoro-2-(2-phenylsulfanylacetyl)oxyethanesulfonic acid with MolForge

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Related Compounds

Bis(3,3-dimethylbutane-1-sulfonate);bis(2-(3,3-dimethylbutanoyloxy)ethanesulfonate);bis([3,5-dimethyl-4-[2-oxo-2-(3,3,3-trifluoropropoxy)ethoxy]phenyl]-diphenylsulfanium);bis((3,5-dimethyl-4-undecanoyloxyphenyl)-diphenylsulfanium)
CID 157469470
2-[4-Bis(4-tert-butylphenyl)sulfoniophenoxy]-1,1,3,3,3-pentafluoropropane-1-sulfonate;2-[4-bis(4-cyclohexylphenyl)sulfoniobenzoyl]oxy-1,1-difluoroethanesulfonate;2-[4-[(4-tert-butylphenyl)-[4-(2,5,5-trimethyl-1,3-dioxan-2-yl)phenyl]sulfonio]phenoxy]-1,1-difluoro-2-oxoethanesulfonate;2-[2-[4-[(4-cyclohexylphenyl)-[4-(2,5,5-trimethyl-1,3-dioxan-2-yl)phenyl]sulfonio]-2,6-dimethylphenoxy]-2-oxoethoxy]-1,1-difluoroethanesulfonate
CID 157476745
(2,2-Difluoro-2-methoxysulfonylethyl) benzoate;(2,2-difluoro-2-methoxysulfonylethyl) 3-fluorobenzoate;(2,2-difluoro-2-methoxysulfonylethyl) 2-(4-methoxyphenyl)acetate;(2,2-difluoro-2-methoxysulfonylethyl) naphthalene-2-carboxylate;(2,2-difluoro-2-methoxysulfonylethyl) 2-phenoxyacetate;(2,2-difluoro-2-methoxysulfonylethyl) 2-phenylacetate;(2,2-difluoro-2-methoxysulfonylethyl) 4-phenylbenzoate;2-ethoxycarbonyloxy-1,1-difluoroethanesulfonic acid;2-ethylsulfanylcarbonyloxy-1,1-difluoroethanesulfonic acid
CID 157477568
[4-[1-(2-Cyclohexylethoxy)ethoxy]phenyl]-diphenylsulfanium;bis(2-[3-(2,2-dimethylbutanoyloxy)propanoyloxy]-1,1,3,3,3-pentafluoropropane-1-sulfonate);[4-(1-ethylcyclohexyl)oxycarbonylphenyl]-diphenylsulfanium
CID 157496902
3-[4-[4-(4-Ethenylphenoxy)-4-oxobutyl]sulfanylphenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid;3-[4-[2-(4-ethenylphenoxy)sulfonylethoxycarbonyl]phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid
CID 157504740
2-(Anthracene-9-carbonyloxy)-1,1-difluoroethanesulfonic acid;2-benzoyloxy-1,1-difluoroethanesulfonic acid;1,1-difluoro-2-(3-fluorobenzoyl)oxyethanesulfonic acid;1,1-difluoro-2-[2-(4-methoxyphenyl)acetyl]oxyethanesulfonic acid;1,1-difluoro-2-(naphthalene-1-carbonyloxy)ethanesulfonic acid;1,1-difluoro-2-(2-phenoxyacetyl)oxyethanesulfonic acid;1,1-difluoro-2-(2-phenylacetyl)oxyethanesulfonic acid;1,1-difluoro-2-(4-phenylbenzoyl)oxyethanesulfonic acid;1,1-difluoro-2-(2-phenylsulfanylacetyl)oxyethanesulfonic acid
CID 157641990
Butane-1-sulfonic acid;1,1,2,2,3,3-hexafluorobutane-1-sulfonic acid;methanesulfonic acid;tetrakis(1-[4-(4-methoxyphenoxy)phenyl]sulfonyl-4-methylbenzene);1-phenylethanone
CID 157645811
2-(Adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;4-[2-(adamantane-1-carbonyloxy)-3-ethoxy-1,1,1-trifluoro-3-oxopropan-2-yl]oxy-1,1,2,2-tetrafluorobutane-1-sulfonic acid;1-adamantylmethyl 2,2-difluoropropanoate;bis(4-methoxyphenyl)-(4-methylphenyl)sulfanium;1-(4-tert-butylphenyl)thiolan-1-ium;diphenyliodanium;1-(4-methoxyphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;1,1,1,3,3-pentafluorobutan-2-yl adamantane-1-carboxylate;2,3,3-trifluorobutyl pentacyclo[7.3.1.14,12.02,7.06,11]tetradecane-1-carboxylate;triphenylsulfanium
CID 157941196
[4-[1-(2-Cyclohexylethoxy)ethoxy]phenyl]-diphenylsulfanium;tris(2-[2-(2,2-dimethylbutanoyloxy)ethoxy]-1,1-difluoro-2-oxoethanesulfonate);[4-(1-ethylcyclohexyl)oxycarbonylphenyl]-diphenylsulfanium
CID 158190643
[4-[2-(Adamantane-1-carbonyloxy)-3-ethoxy-1,1,1-trifluoro-3-oxopropan-2-yl]oxy-1,1,2,2-tetrafluorobutyl]sulfonyloxidanium;1-(1-adamantyl)-3,3-difluoro-2-(trifluoromethyl)butan-1-one;1-adamantylmethyl 2,2-difluoropropanoate;bis(4-methoxyphenyl)-(4-methylphenyl)sulfanium;1-(4-tert-butylphenyl)thiolan-1-ium;diphenyliodanium;1-(4-methoxyphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;2,3,3-trifluorobutyl pentacyclo[7.3.1.14,12.02,7.06,11]tetradecane-1-carboxylate
CID 158333557
Diphenyl-[4-(4-propan-2-ylbenzoyl)oxyphenyl]sulfanium;[4-[2-(4-fluorophenoxy)-2-oxoethoxy]phenyl]-diphenylsulfanium;[4-(4-methylbenzoyl)oxyphenyl]-diphenylsulfanium;[4-[2-oxo-2-(2,3,4,5,6-pentafluorophenoxy)ethoxy]phenyl]-diphenylsulfanium;[4-(2-oxo-2-phenoxyethoxy)phenyl]-diphenylsulfanium;[4-[2-oxo-2-[4-(trifluoromethyl)phenoxy]ethoxy]phenyl]-diphenylsulfanium
CID 158386718
2-(Anthracene-9-carbonyloxy)-1,1-difluoroethanesulfonic acid;1,1-difluoro-2-(3-fluorobenzoyl)oxyethanesulfonic acid;1,1-difluoro-2-[2-(4-methoxyphenyl)acetyl]oxyethanesulfonic acid;1,1-difluoro-2-(naphthalene-2-carbonyloxy)ethanesulfonic acid;1,1-difluoro-2-(2-phenoxyacetyl)oxyethanesulfonic acid;1,1-difluoro-2-(2-phenylacetyl)oxyethanesulfonic acid;1,1-difluoro-2-(4-phenylbenzoyl)oxyethanesulfonic acid;1,1-difluoro-2-(2-phenylsulfanylacetyl)oxyethanesulfonic acid
CID 158597317

Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-2-[2-(4-methoxyphenyl)sulfanylacetyl]oxyethanesulfonic acid;1,1-difluoro-2-(2-oxo-2-phenylacetyl)oxyethanesulfonic acid;1,1-difluoro-2-(2-oxo-3-phenylpropanoyl)oxyethanesulfonic acid;1,1-difluoro-2-(2-phenoxyacetyl)oxyethanesulfonic acid;1,1-difluoro-2-phenoxycarbonyloxyethanesulfonic acid;1,1-difluoro-2-(3-phenoxypropanoyloxy)ethanesulfonic acid;1,1-difluoro-2-(4-phenylbutanoyloxy)ethanesulfonic acid;1,1-difluoro-2-phenylmethoxycarbonyloxyethanesulfonic acid;1,1-difluoro-2-(3-phenylpropanoyloxy)ethanesulfonic acid;1,1-difluoro-2-(2-phenylsulfanylacetyl)oxyethanesulfonic acid?
The IUPAC name of 1,1-difluoro-2-[2-(4-methoxyphenyl)sulfanylacetyl]oxyethanesulfonic acid;1,1-difluoro-2-(2-oxo-2-phenylacetyl)oxyethanesulfonic acid;1,1-difluoro-2-(2-oxo-3-phenylpropanoyl)oxyethanesulfonic acid;1,1-difluoro-2-(2-phenoxyacetyl)oxyethanesulfonic acid;1,1-difluoro-2-phenoxycarbonyloxyethanesulfonic acid;1,1-difluoro-2-(3-phenoxypropanoyloxy)ethanesulfonic acid;1,1-difluoro-2-(4-phenylbutanoyloxy)ethanesulfonic acid;1,1-difluoro-2-phenylmethoxycarbonyloxyethanesulfonic acid;1,1-difluoro-2-(3-phenylpropanoyloxy)ethanesulfonic acid;1,1-difluoro-2-(2-phenylsulfanylacetyl)oxyethanesulfonic acid (CID 159484155) is 1,1-difluoro-2-[2-(4-methoxyphenyl)sulfanylacetyl]oxyethanesulfonic acid;1,1-difluoro-2-(2-oxo-2-phenylacetyl)oxyethanesulfonic acid;1,1-difluoro-2-(2-oxo-3-phenylpropanoyl)oxyethanesulfonic acid;1,1-difluoro-2-(2-phenoxyacetyl)oxyethanesulfonic acid;1,1-difluoro-2-phenoxycarbonyloxyethanesulfonic acid;1,1-difluoro-2-(3-phenoxypropanoyloxy)ethanesulfonic acid;1,1-difluoro-2-(4-phenylbutanoyloxy)ethanesulfonic acid;1,1-difluoro-2-phenylmethoxycarbonyloxyethanesulfonic acid;1,1-difluoro-2-(3-phenylpropanoyloxy)ethanesulfonic acid;1,1-difluoro-2-(2-phenylsulfanylacetyl)oxyethanesulfonic acid.
What is the SMILES notation for 1,1-difluoro-2-[2-(4-methoxyphenyl)sulfanylacetyl]oxyethanesulfonic acid;1,1-difluoro-2-(2-oxo-2-phenylacetyl)oxyethanesulfonic acid;1,1-difluoro-2-(2-oxo-3-phenylpropanoyl)oxyethanesulfonic acid;1,1-difluoro-2-(2-phenoxyacetyl)oxyethanesulfonic acid;1,1-difluoro-2-phenoxycarbonyloxyethanesulfonic acid;1,1-difluoro-2-(3-phenoxypropanoyloxy)ethanesulfonic acid;1,1-difluoro-2-(4-phenylbutanoyloxy)ethanesulfonic acid;1,1-difluoro-2-phenylmethoxycarbonyloxyethanesulfonic acid;1,1-difluoro-2-(3-phenylpropanoyloxy)ethanesulfonic acid;1,1-difluoro-2-(2-phenylsulfanylacetyl)oxyethanesulfonic acid?
The canonical SMILES for 1,1-difluoro-2-[2-(4-methoxyphenyl)sulfanylacetyl]oxyethanesulfonic acid;1,1-difluoro-2-(2-oxo-2-phenylacetyl)oxyethanesulfonic acid;1,1-difluoro-2-(2-oxo-3-phenylpropanoyl)oxyethanesulfonic acid;1,1-difluoro-2-(2-phenoxyacetyl)oxyethanesulfonic acid;1,1-difluoro-2-phenoxycarbonyloxyethanesulfonic acid;1,1-difluoro-2-(3-phenoxypropanoyloxy)ethanesulfonic acid;1,1-difluoro-2-(4-phenylbutanoyloxy)ethanesulfonic acid;1,1-difluoro-2-phenylmethoxycarbonyloxyethanesulfonic acid;1,1-difluoro-2-(3-phenylpropanoyloxy)ethanesulfonic acid;1,1-difluoro-2-(2-phenylsulfanylacetyl)oxyethanesulfonic acid is COc1ccc(SCC(=O)OCC(F)(F)S(=O)(=O)O)cc1.O=C(CCCc1ccccc1)OCC(F)(F)S(=O)(=O)O.O=C(CCOc1ccccc1)OCC(F)(F)S(=O)(=O)O.O=C(CCc1ccccc1)OCC(F)(F)S(=O)(=O)O.O=C(COc1ccccc1)OCC(F)(F)S(=O)(=O)O.O=C(CSc1ccccc1)OCC(F)(F)S(=O)(=O)O.O=C(Cc1ccccc1)C(=O)OCC(F)(F)S(=O)(=O)O.O=C(OCC(F)(F)S(=O)(=O)O)C(=O)c1ccccc1.O=C(OCC(F)(F)S(=O)(=O)O)Oc1ccccc1.O=C(OCc1ccccc1)OCC(F)(F)S(=O)(=O)O.
What is the InChIKey of 1,1-difluoro-2-[2-(4-methoxyphenyl)sulfanylacetyl]oxyethanesulfonic acid;1,1-difluoro-2-(2-oxo-2-phenylacetyl)oxyethanesulfonic acid;1,1-difluoro-2-(2-oxo-3-phenylpropanoyl)oxyethanesulfonic acid;1,1-difluoro-2-(2-phenoxyacetyl)oxyethanesulfonic acid;1,1-difluoro-2-phenoxycarbonyloxyethanesulfonic acid;1,1-difluoro-2-(3-phenoxypropanoyloxy)ethanesulfonic acid;1,1-difluoro-2-(4-phenylbutanoyloxy)ethanesulfonic acid;1,1-difluoro-2-phenylmethoxycarbonyloxyethanesulfonic acid;1,1-difluoro-2-(3-phenylpropanoyloxy)ethanesulfonic acid;1,1-difluoro-2-(2-phenylsulfanylacetyl)oxyethanesulfonic acid?
The InChIKey is LXJIVJXJZRODDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F2O5S.C11H12F2O6S2.C11H10F2O6S.C11H12F2O6S.C11H12F2O5S.2C10H10F2O6S.C10H8F2O6S.C10H10F2O5S2.C9H8F2O6S/c13-12(14,20(16,17)18)9-19-11(15)8-4-7-10-5-2-1-3-6-10;1-18-8-2-4-9(5-3-8)20-6-10(14)19-7-11(12,13)21(15,16)17;12-11(13,20(16,17)18)7-19-10(15)9(14)6-8-4-2-1-3-5-8;12-11(13,20(15,16)17)8-19-10(14)6-7-18-9-4-2-1-3-5-9;12-11(13,19(15,16)17)8-18-10(14)7-6-9-4-2-1-3-5-9;11-10(12,19(14,15)16)7-18-9(13)6-17-8-4-2-1-3-5-8;11-10(12,19(14,15)16)7-18-9(13)17-6-8-4-2-1-3-5-8;11-10(12,19(15,16)17)6-18-9(14)8(13)7-4-2-1-3-5-7;11-10(12,19(14,15)16)7-17-9(13)6-18-8-4-2-1-3-5-8;10-9(11,18(13,14)15)6-16-8(12)17-7-4-2-1-3-5-7/h1-3,5-6H,4,7-9H2,(H,16,17,18);2-5H,6-7H2,1H3,(H,15,16,17);1-5H,6-7H2,(H,16,17,18);1-5H,6-8H2,(H,15,16,17);1-5H,6-8H2,(H,15,16,17);2*1-5H,6-7H2,(H,14,15,16);1-5H,6H2,(H,15,16,17);1-5H,6-7H2,(H,14,15,16);1-5H,6H2,(H,13,14,15).
What are the key properties of 1,1-difluoro-2-[2-(4-methoxyphenyl)sulfanylacetyl]oxyethanesulfonic acid;1,1-difluoro-2-(2-oxo-2-phenylacetyl)oxyethanesulfonic acid;1,1-difluoro-2-(2-oxo-3-phenylpropanoyl)oxyethanesulfonic acid;1,1-difluoro-2-(2-phenoxyacetyl)oxyethanesulfonic acid;1,1-difluoro-2-phenoxycarbonyloxyethanesulfonic acid;1,1-difluoro-2-(3-phenoxypropanoyloxy)ethanesulfonic acid;1,1-difluoro-2-(4-phenylbutanoyloxy)ethanesulfonic acid;1,1-difluoro-2-phenylmethoxycarbonyloxyethanesulfonic acid;1,1-difluoro-2-(3-phenylpropanoyloxy)ethanesulfonic acid;1,1-difluoro-2-(2-phenylsulfanylacetyl)oxyethanesulfonic acid?
1,1-difluoro-2-[2-(4-methoxyphenyl)sulfanylacetyl]oxyethanesulfonic acid;1,1-difluoro-2-(2-oxo-2-phenylacetyl)oxyethanesulfonic acid;1,1-difluoro-2-(2-oxo-3-phenylpropanoyl)oxyethanesulfonic acid;1,1-difluoro-2-(2-phenoxyacetyl)oxyethanesulfonic acid;1,1-difluoro-2-phenoxycarbonyloxyethanesulfonic acid;1,1-difluoro-2-(3-phenoxypropanoyloxy)ethanesulfonic acid;1,1-difluoro-2-(4-phenylbutanoyloxy)ethanesulfonic acid;1,1-difluoro-2-phenylmethoxycarbonyloxyethanesulfonic acid;1,1-difluoro-2-(3-phenylpropanoyloxy)ethanesulfonic acid;1,1-difluoro-2-(2-phenylsulfanylacetyl)oxyethanesulfonic acid has a molecular weight of 3044.71 g/mol, XLogP of 15.08, 59 rotatable bonds, 10 hydrogen bond donors, and 49 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-2-[2-(4-methoxyphenyl)sulfanylacetyl]oxyethanesulfonic acid;1,1-difluoro-2-(2-oxo-2-phenylacetyl)oxyethanesulfonic acid;1,1-difluoro-2-(2-oxo-3-phenylpropanoyl)oxyethanesulfonic acid;1,1-difluoro-2-(2-phenoxyacetyl)oxyethanesulfonic acid;1,1-difluoro-2-phenoxycarbonyloxyethanesulfonic acid;1,1-difluoro-2-(3-phenoxypropanoyloxy)ethanesulfonic acid;1,1-difluoro-2-(4-phenylbutanoyloxy)ethanesulfonic acid;1,1-difluoro-2-phenylmethoxycarbonyloxyethanesulfonic acid;1,1-difluoro-2-(3-phenylpropanoyloxy)ethanesulfonic acid;1,1-difluoro-2-(2-phenylsulfanylacetyl)oxyethanesulfonic acid is sourced from PubChem (CID 159484155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).