1,1-difluoro-2-[3-(3-methylbuta-1,3-dien-2-yloxy)benzoyl]oxyethanesulfonate;1,1-difluoro-2-[3-(2-methylprop-2-enoyloxy)adamantane-1-carbonyl]oxyethanesulfonate;1,1-difluoro-2-[2-(2-methylprop-2-enoyloxy)benzoyl]oxyethanesulfonate;1,1-difluoro-2-[4-(2-methylprop-2-enoyloxy)benzoyl]oxyethanesulfonate;1,1-difluoro-2-[2-(2-methylprop-2-enoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxyethanesulfonate;1,1-difluoro-2-[9-(2-methylprop-2-enoyloxy)-4-oxo-8-oxatricyclo[4.2.1.03,7]nonane-2-carbonyl]oxyethanesulfonate;1,1-difluoro-2-(2-prop-2-enoyloxybenzoyl)oxyethanesulfonate;1,1-difluoro-2-(3-prop-2-enoyloxybenzoyl)oxyethanesulfonate;1,1-difluoro-2-(4-prop-2-enoyloxybenzoyl)oxyethanesulfonate

C123H113F18O66S9-9 — CID 159869480

IUPAC1,1-difluoro-2-[3-(3-methylbuta-1,3-dien-2-yloxy)benzoyl]oxyethanesulfonate;1,1-difluoro-2-[3-(2-methylprop-2-enoyloxy)adamantane-1-carbonyl]oxyethanesulfonate;1,1-difluoro-2-[2-(2-methylprop-2-enoyloxy)benzoyl]oxyethanesulfonate;1,1-difluoro-2-[4-(2-methylprop-2-enoyloxy)benzoyl]oxyethanesulfonate;1,1-difluoro-2-[2-(2-methylprop-2-enoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxyethanesulfonate;1,1-difluoro-2-[9-(2-methylprop-2-enoyloxy)-4-oxo-8-oxatricyclo[4.2.1.03,7]nonane-2-carbonyl]oxyethanesulfonate;1,1-difluoro-2-(2-prop-2-enoyloxybenzoyl)oxyethanesulfonate;1,1-difluoro-2-(3-prop-2-enoyloxybenzoyl)oxyethanesulfonate;1,1-difluoro-2-(4-prop-2-enoyloxybenzoyl)oxyethanesulfonate
SMILESC=C(C)C(=C)Oc1cccc(C(=O)OCC(F)(F)S(=O)(=O)[O-])c1.C=C(C)C(=O)OC12CC3CC(C1)CC(C(=O)OCC(F)(F)S(=O)(=O)[O-])(C3)C2.C=C(C)C(=O)OC1C2CC(=O)C3C2OC1C3C(=O)OCC(F)(F)S(=O)(=O)[O-].C=C(C)C(=O)OC1C2CC3C1OC(=O)C3C2C(=O)OCC(F)(F)S(=O)(=O)[O-].C=C(C)C(=O)Oc1ccc(C(=O)OCC(F)(F)S(=O)(=O)[O-])cc1.C=C(C)C(=O)Oc1ccccc1C(=O)OCC(F)(F)S(=O)(=O)[O-].C=CC(=O)Oc1ccc(C(=O)OCC(F)(F)S(=O)(=O)[O-])cc1.C=CC(=O)Oc1cccc(C(=O)OCC(F)(F)S(=O)(=O)[O-])c1.C=CC(=O)Oc1ccccc1C(=O)OCC(F)(F)S(=O)(=O)[O-]
InChIInChI=1S/C17H22F2O7S.2C15H16F2O9S.C14H14F2O6S.2C13H12F2O7S.3C12H10F2O7S/c1-10(2)13(20)26-16-6-11-3-12(7-16)5-15(4-11,8-16)14(21)25-9-17(18,19)27(22,23)24;1-5(2)13(19)26-11-6-3-7(18)8-9(12(11)25-10(6)8)14(20)24-4-15(16,17)27(21,22)23;1-5(2)12(18)25-10-6-3-7-9(14(20)26-11(7)10)8(6)13(19)24-4-15(16,17)27(21,22)23;1-9(2)10(3)22-12-6-4-5-11(7-12)13(17)21-8-14(15,16)23(18,19)20;1-8(2)11(16)22-10-5-3-9(4-6-10)12(17)21-7-13(14,15)23(18,19)20;1-8(2)11(16)22-10-6-4-3-5-9(10)12(17)21-7-13(14,15)23(18,19)20;1-2-10(15)21-9-5-3-8(4-6-9)11(16)20-7-12(13,14)22(17,18)19;1-2-10(15)21-9-5-3-4-8(6-9)11(16)20-7-12(13,14)22(17,18)19;1-2-10(15)21-9-6-4-3-5-8(9)11(16)20-7-12(13,14)22(17,18)19/h11-12H,1,3-9H2,2H3,(H,22,23,24);6,8-12H,1,3-4H2,2H3,(H,21,22,23);6-11H,1,3-4H2,2H3,(H,21,22,23);4-7H,1,3,8H2,2H3,(H,18,19,20);2*3-6H,1,7H2,2H3,(H,18,19,20);3*2-6H,1,7H2,(H,17,18,19)/p-9
InChIKeyNSDPXZJDEDZBJY-UHFFFAOYSA-E
MW3277.76 g/mol
LogP10.44
Rot. Bonds55

About 1,1-difluoro-2-[3-(3-methylbuta-1,3-dien-2-yloxy)benzoyl]oxyethanesulfonate;1,1-difluoro-2-[3-(2-methylprop-2-enoyloxy)adamantane-1-carbonyl]oxyethanesulfonate;1,1-difluoro-2-[2-(2-methylprop-2-enoyloxy)benzoyl]oxyethanesulfonate;1,1-difluoro-2-[4-(2-methylprop-2-enoyloxy)benzoyl]oxyethanesulfonate;1,1-difluoro-2-[2-(2-methylprop-2-enoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxyethanesulfonate;1,1-difluoro-2-[9-(2-methylprop-2-enoyloxy)-4-oxo-8-oxatricyclo[4.2.1.03,7]nonane-2-carbonyl]oxyethanesulfonate;1,1-difluoro-2-(2-prop-2-enoyloxybenzoyl)oxyethanesulfonate;1,1-difluoro-2-(3-prop-2-enoyloxybenzoyl)oxyethanesulfonate;1,1-difluoro-2-(4-prop-2-enoyloxybenzoyl)oxyethanesulfonate

1,1-difluoro-2-[3-(3-methylbuta-1,3-dien-2-yloxy)benzoyl]oxyethanesulfonate;1,1-difluoro-2-[3-(2-methylprop-2-enoyloxy)adamantane-1-carbonyl]oxyethanesulfonate;1,1-difluoro-2-[2-(2-methylprop-2-enoyloxy)benzoyl]oxyethanesulfonate;1,1-difluoro-2-[4-(2-methylprop-2-enoyloxy)benzoyl]oxyethanesulfonate;1,1-difluoro-2-[2-(2-methylprop-2-enoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxyethanesulfonate;1,1-difluoro-2-[9-(2-methylprop-2-enoyloxy)-4-oxo-8-oxatricyclo[4.2.1.03,7]nonane-2-carbonyl]oxyethanesulfonate;1,1-difluoro-2-(2-prop-2-enoyloxybenzoyl)oxyethanesulfonate;1,1-difluoro-2-(3-prop-2-enoyloxybenzoyl)oxyethanesulfonate;1,1-difluoro-2-(4-prop-2-enoyloxybenzoyl)oxyethanesulfonate (PubChem CID 159869480) has the molecular formula C123H113F18O66S9-9 and a molecular weight of 3277.76 g/mol. Its IUPAC name is 1,1-difluoro-2-[3-(3-methylbuta-1,3-dien-2-yloxy)benzoyl]oxyethanesulfonate;1,1-difluoro-2-[3-(2-methylprop-2-enoyloxy)adamantane-1-carbonyl]oxyethanesulfonate;1,1-difluoro-2-[2-(2-methylprop-2-enoyloxy)benzoyl]oxyethanesulfonate;1,1-difluoro-2-[4-(2-methylprop-2-enoyloxy)benzoyl]oxyethanesulfonate;1,1-difluoro-2-[2-(2-methylprop-2-enoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxyethanesulfonate;1,1-difluoro-2-[9-(2-methylprop-2-enoyloxy)-4-oxo-8-oxatricyclo[4.2.1.03,7]nonane-2-carbonyl]oxyethanesulfonate;1,1-difluoro-2-(2-prop-2-enoyloxybenzoyl)oxyethanesulfonate;1,1-difluoro-2-(3-prop-2-enoyloxybenzoyl)oxyethanesulfonate;1,1-difluoro-2-(4-prop-2-enoyloxybenzoyl)oxyethanesulfonate.

Molecular Properties

Compound Name1,1-difluoro-2-[3-(3-methylbuta-1,3-dien-2-yloxy)benzoyl]oxyethanesulfonate;1,1-difluoro-2-[3-(2-methylprop-2-enoyloxy)adamantane-1-carbonyl]oxyethanesulfonate;1,1-difluoro-2-[2-(2-methylprop-2-enoyloxy)benzoyl]oxyethanesulfonate;1,1-difluoro-2-[4-(2-methylprop-2-enoyloxy)benzoyl]oxyethanesulfonate;1,1-difluoro-2-[2-(2-methylprop-2-enoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxyethanesulfonate;1,1-difluoro-2-[9-(2-methylprop-2-enoyloxy)-4-oxo-8-oxatricyclo[4.2.1.03,7]nonane-2-carbonyl]oxyethanesulfonate;1,1-difluoro-2-(2-prop-2-enoyloxybenzoyl)oxyethanesulfonate;1,1-difluoro-2-(3-prop-2-enoyloxybenzoyl)oxyethanesulfonate;1,1-difluoro-2-(4-prop-2-enoyloxybenzoyl)oxyethanesulfonate
PubChem CID159869480
Molecular FormulaC123H113F18O66S9-9
Molecular Weight3277.76 g/mol
Exact Mass3275.27
IUPAC Name1,1-difluoro-2-[3-(3-methylbuta-1,3-dien-2-yloxy)benzoyl]oxyethanesulfonate;1,1-difluoro-2-[3-(2-methylprop-2-enoyloxy)adamantane-1-carbonyl]oxyethanesulfonate;1,1-difluoro-2-[2-(2-methylprop-2-enoyloxy)benzoyl]oxyethanesulfonate;1,1-difluoro-2-[4-(2-methylprop-2-enoyloxy)benzoyl]oxyethanesulfonate;1,1-difluoro-2-[2-(2-methylprop-2-enoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxyethanesulfonate;1,1-difluoro-2-[9-(2-methylprop-2-enoyloxy)-4-oxo-8-oxatricyclo[4.2.1.03,7]nonane-2-carbonyl]oxyethanesulfonate;1,1-difluoro-2-(2-prop-2-enoyloxybenzoyl)oxyethanesulfonate;1,1-difluoro-2-(3-prop-2-enoyloxybenzoyl)oxyethanesulfonate;1,1-difluoro-2-(4-prop-2-enoyloxybenzoyl)oxyethanesulfonate
SMILESC=C(C)C(=C)Oc1cccc(C(=O)OCC(F)(F)S(=O)(=O)[O-])c1.C=C(C)C(=O)OC12CC3CC(C1)CC(C(=O)OCC(F)(F)S(=O)(=O)[O-])(C3)C2.C=C(C)C(=O)OC1C2CC(=O)C3C2OC1C3C(=O)OCC(F)(F)S(=O)(=O)[O-].C=C(C)C(=O)OC1C2CC3C1OC(=O)C3C2C(=O)OCC(F)(F)S(=O)(=O)[O-].C=C(C)C(=O)Oc1ccc(C(=O)OCC(F)(F)S(=O)(=O)[O-])cc1.C=C(C)C(=O)Oc1ccccc1C(=O)OCC(F)(F)S(=O)(=O)[O-].C=CC(=O)Oc1ccc(C(=O)OCC(F)(F)S(=O)(=O)[O-])cc1.C=CC(=O)Oc1cccc(C(=O)OCC(F)(F)S(=O)(=O)[O-])c1.C=CC(=O)Oc1ccccc1C(=O)OCC(F)(F)S(=O)(=O)[O-]
InChIInChI=1S/C17H22F2O7S.2C15H16F2O9S.C14H14F2O6S.2C13H12F2O7S.3C12H10F2O7S/c1-10(2)13(20)26-16-6-11-3-12(7-16)5-15(4-11,8-16)14(21)25-9-17(18,19)27(22,23)24;1-5(2)13(19)26-11-6-3-7(18)8-9(12(11)25-10(6)8)14(20)24-4-15(16,17)27(21,22)23;1-5(2)12(18)25-10-6-3-7-9(14(20)26-11(7)10)8(6)13(19)24-4-15(16,17)27(21,22)23;1-9(2)10(3)22-12-6-4-5-11(7-12)13(17)21-8-14(15,16)23(18,19)20;1-8(2)11(16)22-10-5-3-9(4-6-10)12(17)21-7-13(14,15)23(18,19)20;1-8(2)11(16)22-10-6-4-3-5-9(10)12(17)21-7-13(14,15)23(18,19)20;1-2-10(15)21-9-5-3-8(4-6-9)11(16)20-7-12(13,14)22(17,18)19;1-2-10(15)21-9-5-3-4-8(6-9)11(16)20-7-12(13,14)22(17,18)19;1-2-10(15)21-9-6-4-3-5-8(9)11(16)20-7-12(13,14)22(17,18)19/h11-12H,1,3-9H2,2H3,(H,22,23,24);6,8-12H,1,3-4H2,2H3,(H,21,22,23);6-11H,1,3-4H2,2H3,(H,21,22,23);4-7H,1,3,8H2,2H3,(H,18,19,20);2*3-6H,1,7H2,2H3,(H,18,19,20);3*2-6H,1,7H2,(H,17,18,19)/p-9
InChIKeyNSDPXZJDEDZBJY-UHFFFAOYSA-E
XLogP10.44
TPSA1023.73 Ų
H-Bond Donors
H-Bond Acceptors66
Rotatable Bonds55
Heavy Atoms216
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003277.76
LogP ≤ 510.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1066

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 1,1-difluoro-2-[3-(3-methylbuta-1,3-dien-2-yloxy)benzoyl]oxyethanesulfonate;1,1-difluoro-2-[3-(2-methylprop-2-enoyloxy)adamantane-1-carbonyl]oxyethanesulfonate;1,1-difluoro-2-[2-(2-methylprop-2-enoyloxy)benzoyl]oxyethanesulfonate;1,1-difluoro-2-[4-(2-methylprop-2-enoyloxy)benzoyl]oxyethanesulfonate;1,1-difluoro-2-[2-(2-methylprop-2-enoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxyethanesulfonate;1,1-difluoro-2-[9-(2-methylprop-2-enoyloxy)-4-oxo-8-oxatricyclo[4.2.1.03,7]nonane-2-carbonyl]oxyethanesulfonate;1,1-difluoro-2-(2-prop-2-enoyloxybenzoyl)oxyethanesulfonate;1,1-difluoro-2-(3-prop-2-enoyloxybenzoyl)oxyethanesulfonate;1,1-difluoro-2-(4-prop-2-enoyloxybenzoyl)oxyethanesulfonate with MolForge

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Related Compounds

1,1-difluoro-2-[4-(2-methylprop-2-enoyloxy)benzoyl]oxypropane-1-sulfonate;1,1-difluoro-2-[2-(2-methylprop-2-enoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxypropane-1-sulfonate;1,1-difluoro-2-(5-oxo-2-prop-2-enoyloxy-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxypropane-1-sulfonate;1,1-difluoro-2-(4-prop-2-enoyloxybenzoyl)oxypropane-1-sulfonate
CID 157206928
1,1-difluoro-2-[3-(2-methylprop-2-enoyloxy)adamantane-1-carbonyl]oxyethanesulfonate;1,1-difluoro-2-[5-(2-methylprop-2-enoyloxy)-3-oxo-2-oxatricyclo[3.2.1.11,4]nonane-7-carbonyl]oxyethanesulfonate;bis(triphenylsulfanium)
CID 158292451
1,1,3,3,3-pentafluoro-2-[3-(2-methylprop-2-enoyloxy)adamantane-1-carbonyl]oxypropane-1-sulfonate;1,1,3,3,3-pentafluoro-2-[5-(2-methylprop-2-enoyloxy)adamantane-2-carbonyl]oxypropane-1-sulfonate;1,1,3,3,3-pentafluoro-2-[4-(2-methylprop-2-enoyloxy)cyclohexanecarbonyl]oxypropane-1-sulfonate;1,1,3,3,3-pentafluoro-2-[9-(2-methylprop-2-enoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-2-carbonyl]oxypropane-1-sulfonate;tetrakis(triphenylsulfanium)
CID 158880329
1,1,3,3,3-pentafluoro-2-[3-(2-methylprop-2-enoyloxy)adamantane-1-carbonyl]oxypropane-1-sulfonate;1,1,3,3,3-pentafluoro-2-[5-(2-methylprop-2-enoyloxy)adamantane-2-carbonyl]oxypropane-1-sulfonate;1,1,3,3,3-pentafluoro-2-[2-(2-methylprop-2-enoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxypropane-1-sulfonate;5-phenyldibenzothiophen-5-ium;bis(10-phenyl-9H-thioxanthen-10-ium)
CID 158605108
1,1,3,3,3-pentafluoro-2-[3-(2-methylprop-2-enoyloxy)adamantane-1-carbonyl]oxypropane-1-sulfonate;1,1,3,3,3-pentafluoro-2-[5-(2-methylprop-2-enoyloxy)adamantane-2-carbonyl]oxypropane-1-sulfonate;1,1,3,3,3-pentafluoro-2-[2-(2-methylprop-2-enoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxypropane-1-sulfonate;bis(10-phenylphenoxathiin-10-ium);10-phenyl-9H-thioxanthen-10-ium
CID 160796250
1,1-difluoro-2-(4-prop-2-enoyloxybenzoyl)oxyethanesulfonate
CID 59283781
2,2,3,3,3-pentafluoropropyl 5-oxo-2-prop-2-enoyloxy-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 58918627
2,2,4,4,4-pentafluorobutyl 2-(2-methylprop-2-enoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 58918610
2-(2-acetyloxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;2-[2-(adamantane-1-carbonyloxy)acetyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;2-[2-(adamantane-1-carbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;2-[2-(1-adamantyl)acetyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;2-[3-(2,2-dimethylpropanoyloxy)adamantane-1-carbonyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;1,1,3,3,3-pentafluoro-2-(3-hydroxyadamantane-1-carbonyl)oxypropane-1-sulfonate;1,1,3,3,3-pentafluoro-2-(4-oxoadamantane-1-carbonyl)oxypropane-1-sulfonate;1,1,3,3,3-pentafluoro-2-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxypropane-1-sulfonate;octakis(triphenylsulfanium)
CID 157134653
[3,5-difluoro-4-(1-methylcyclopentyl)oxyphenyl] 2-methylprop-2-enoate;[4-fluoro-3-(1-methylcyclopentyl)oxyphenyl] 2-methylprop-2-enoate;2-[3-(2-methylprop-2-enoyloxy)adamantane-1-carbonyl]oxyethanesulfonate;5-phenyldibenzothiophen-5-ium;3,3,3-trifluoro-2-[3-(2-methylprop-2-enoyloxy)adamantane-1-carbonyl]oxypropane-1-sulfonate;tris(4-fluorophenyl)sulfanium
CID 165075136
2,2,3,4,4,4-hexafluorobutyl 5-oxo-2-prop-2-enoyloxy-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 89345042
2,2,3,3,4,4,5,5,5-nonafluoropentyl 3-(2-methylprop-2-enoyloxy)adamantane-1-carboxylate
CID 137432134

Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-2-[3-(3-methylbuta-1,3-dien-2-yloxy)benzoyl]oxyethanesulfonate;1,1-difluoro-2-[3-(2-methylprop-2-enoyloxy)adamantane-1-carbonyl]oxyethanesulfonate;1,1-difluoro-2-[2-(2-methylprop-2-enoyloxy)benzoyl]oxyethanesulfonate;1,1-difluoro-2-[4-(2-methylprop-2-enoyloxy)benzoyl]oxyethanesulfonate;1,1-difluoro-2-[2-(2-methylprop-2-enoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxyethanesulfonate;1,1-difluoro-2-[9-(2-methylprop-2-enoyloxy)-4-oxo-8-oxatricyclo[4.2.1.03,7]nonane-2-carbonyl]oxyethanesulfonate;1,1-difluoro-2-(2-prop-2-enoyloxybenzoyl)oxyethanesulfonate;1,1-difluoro-2-(3-prop-2-enoyloxybenzoyl)oxyethanesulfonate;1,1-difluoro-2-(4-prop-2-enoyloxybenzoyl)oxyethanesulfonate?
The IUPAC name of 1,1-difluoro-2-[3-(3-methylbuta-1,3-dien-2-yloxy)benzoyl]oxyethanesulfonate;1,1-difluoro-2-[3-(2-methylprop-2-enoyloxy)adamantane-1-carbonyl]oxyethanesulfonate;1,1-difluoro-2-[2-(2-methylprop-2-enoyloxy)benzoyl]oxyethanesulfonate;1,1-difluoro-2-[4-(2-methylprop-2-enoyloxy)benzoyl]oxyethanesulfonate;1,1-difluoro-2-[2-(2-methylprop-2-enoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxyethanesulfonate;1,1-difluoro-2-[9-(2-methylprop-2-enoyloxy)-4-oxo-8-oxatricyclo[4.2.1.03,7]nonane-2-carbonyl]oxyethanesulfonate;1,1-difluoro-2-(2-prop-2-enoyloxybenzoyl)oxyethanesulfonate;1,1-difluoro-2-(3-prop-2-enoyloxybenzoyl)oxyethanesulfonate;1,1-difluoro-2-(4-prop-2-enoyloxybenzoyl)oxyethanesulfonate (CID 159869480) is 1,1-difluoro-2-[3-(3-methylbuta-1,3-dien-2-yloxy)benzoyl]oxyethanesulfonate;1,1-difluoro-2-[3-(2-methylprop-2-enoyloxy)adamantane-1-carbonyl]oxyethanesulfonate;1,1-difluoro-2-[2-(2-methylprop-2-enoyloxy)benzoyl]oxyethanesulfonate;1,1-difluoro-2-[4-(2-methylprop-2-enoyloxy)benzoyl]oxyethanesulfonate;1,1-difluoro-2-[2-(2-methylprop-2-enoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxyethanesulfonate;1,1-difluoro-2-[9-(2-methylprop-2-enoyloxy)-4-oxo-8-oxatricyclo[4.2.1.03,7]nonane-2-carbonyl]oxyethanesulfonate;1,1-difluoro-2-(2-prop-2-enoyloxybenzoyl)oxyethanesulfonate;1,1-difluoro-2-(3-prop-2-enoyloxybenzoyl)oxyethanesulfonate;1,1-difluoro-2-(4-prop-2-enoyloxybenzoyl)oxyethanesulfonate.
What is the SMILES notation for 1,1-difluoro-2-[3-(3-methylbuta-1,3-dien-2-yloxy)benzoyl]oxyethanesulfonate;1,1-difluoro-2-[3-(2-methylprop-2-enoyloxy)adamantane-1-carbonyl]oxyethanesulfonate;1,1-difluoro-2-[2-(2-methylprop-2-enoyloxy)benzoyl]oxyethanesulfonate;1,1-difluoro-2-[4-(2-methylprop-2-enoyloxy)benzoyl]oxyethanesulfonate;1,1-difluoro-2-[2-(2-methylprop-2-enoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxyethanesulfonate;1,1-difluoro-2-[9-(2-methylprop-2-enoyloxy)-4-oxo-8-oxatricyclo[4.2.1.03,7]nonane-2-carbonyl]oxyethanesulfonate;1,1-difluoro-2-(2-prop-2-enoyloxybenzoyl)oxyethanesulfonate;1,1-difluoro-2-(3-prop-2-enoyloxybenzoyl)oxyethanesulfonate;1,1-difluoro-2-(4-prop-2-enoyloxybenzoyl)oxyethanesulfonate?
The canonical SMILES for 1,1-difluoro-2-[3-(3-methylbuta-1,3-dien-2-yloxy)benzoyl]oxyethanesulfonate;1,1-difluoro-2-[3-(2-methylprop-2-enoyloxy)adamantane-1-carbonyl]oxyethanesulfonate;1,1-difluoro-2-[2-(2-methylprop-2-enoyloxy)benzoyl]oxyethanesulfonate;1,1-difluoro-2-[4-(2-methylprop-2-enoyloxy)benzoyl]oxyethanesulfonate;1,1-difluoro-2-[2-(2-methylprop-2-enoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxyethanesulfonate;1,1-difluoro-2-[9-(2-methylprop-2-enoyloxy)-4-oxo-8-oxatricyclo[4.2.1.03,7]nonane-2-carbonyl]oxyethanesulfonate;1,1-difluoro-2-(2-prop-2-enoyloxybenzoyl)oxyethanesulfonate;1,1-difluoro-2-(3-prop-2-enoyloxybenzoyl)oxyethanesulfonate;1,1-difluoro-2-(4-prop-2-enoyloxybenzoyl)oxyethanesulfonate is C=C(C)C(=C)Oc1cccc(C(=O)OCC(F)(F)S(=O)(=O)[O-])c1.C=C(C)C(=O)OC12CC3CC(C1)CC(C(=O)OCC(F)(F)S(=O)(=O)[O-])(C3)C2.C=C(C)C(=O)OC1C2CC(=O)C3C2OC1C3C(=O)OCC(F)(F)S(=O)(=O)[O-].C=C(C)C(=O)OC1C2CC3C1OC(=O)C3C2C(=O)OCC(F)(F)S(=O)(=O)[O-].C=C(C)C(=O)Oc1ccc(C(=O)OCC(F)(F)S(=O)(=O)[O-])cc1.C=C(C)C(=O)Oc1ccccc1C(=O)OCC(F)(F)S(=O)(=O)[O-].C=CC(=O)Oc1ccc(C(=O)OCC(F)(F)S(=O)(=O)[O-])cc1.C=CC(=O)Oc1cccc(C(=O)OCC(F)(F)S(=O)(=O)[O-])c1.C=CC(=O)Oc1ccccc1C(=O)OCC(F)(F)S(=O)(=O)[O-].
What is the InChIKey of 1,1-difluoro-2-[3-(3-methylbuta-1,3-dien-2-yloxy)benzoyl]oxyethanesulfonate;1,1-difluoro-2-[3-(2-methylprop-2-enoyloxy)adamantane-1-carbonyl]oxyethanesulfonate;1,1-difluoro-2-[2-(2-methylprop-2-enoyloxy)benzoyl]oxyethanesulfonate;1,1-difluoro-2-[4-(2-methylprop-2-enoyloxy)benzoyl]oxyethanesulfonate;1,1-difluoro-2-[2-(2-methylprop-2-enoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxyethanesulfonate;1,1-difluoro-2-[9-(2-methylprop-2-enoyloxy)-4-oxo-8-oxatricyclo[4.2.1.03,7]nonane-2-carbonyl]oxyethanesulfonate;1,1-difluoro-2-(2-prop-2-enoyloxybenzoyl)oxyethanesulfonate;1,1-difluoro-2-(3-prop-2-enoyloxybenzoyl)oxyethanesulfonate;1,1-difluoro-2-(4-prop-2-enoyloxybenzoyl)oxyethanesulfonate?
The InChIKey is NSDPXZJDEDZBJY-UHFFFAOYSA-E. The full InChI is InChI=1S/C17H22F2O7S.2C15H16F2O9S.C14H14F2O6S.2C13H12F2O7S.3C12H10F2O7S/c1-10(2)13(20)26-16-6-11-3-12(7-16)5-15(4-11,8-16)14(21)25-9-17(18,19)27(22,23)24;1-5(2)13(19)26-11-6-3-7(18)8-9(12(11)25-10(6)8)14(20)24-4-15(16,17)27(21,22)23;1-5(2)12(18)25-10-6-3-7-9(14(20)26-11(7)10)8(6)13(19)24-4-15(16,17)27(21,22)23;1-9(2)10(3)22-12-6-4-5-11(7-12)13(17)21-8-14(15,16)23(18,19)20;1-8(2)11(16)22-10-5-3-9(4-6-10)12(17)21-7-13(14,15)23(18,19)20;1-8(2)11(16)22-10-6-4-3-5-9(10)12(17)21-7-13(14,15)23(18,19)20;1-2-10(15)21-9-5-3-8(4-6-9)11(16)20-7-12(13,14)22(17,18)19;1-2-10(15)21-9-5-3-4-8(6-9)11(16)20-7-12(13,14)22(17,18)19;1-2-10(15)21-9-6-4-3-5-8(9)11(16)20-7-12(13,14)22(17,18)19/h11-12H,1,3-9H2,2H3,(H,22,23,24);6,8-12H,1,3-4H2,2H3,(H,21,22,23);6-11H,1,3-4H2,2H3,(H,21,22,23);4-7H,1,3,8H2,2H3,(H,18,19,20);2*3-6H,1,7H2,2H3,(H,18,19,20);3*2-6H,1,7H2,(H,17,18,19)/p-9.
What are the key properties of 1,1-difluoro-2-[3-(3-methylbuta-1,3-dien-2-yloxy)benzoyl]oxyethanesulfonate;1,1-difluoro-2-[3-(2-methylprop-2-enoyloxy)adamantane-1-carbonyl]oxyethanesulfonate;1,1-difluoro-2-[2-(2-methylprop-2-enoyloxy)benzoyl]oxyethanesulfonate;1,1-difluoro-2-[4-(2-methylprop-2-enoyloxy)benzoyl]oxyethanesulfonate;1,1-difluoro-2-[2-(2-methylprop-2-enoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxyethanesulfonate;1,1-difluoro-2-[9-(2-methylprop-2-enoyloxy)-4-oxo-8-oxatricyclo[4.2.1.03,7]nonane-2-carbonyl]oxyethanesulfonate;1,1-difluoro-2-(2-prop-2-enoyloxybenzoyl)oxyethanesulfonate;1,1-difluoro-2-(3-prop-2-enoyloxybenzoyl)oxyethanesulfonate;1,1-difluoro-2-(4-prop-2-enoyloxybenzoyl)oxyethanesulfonate?
1,1-difluoro-2-[3-(3-methylbuta-1,3-dien-2-yloxy)benzoyl]oxyethanesulfonate;1,1-difluoro-2-[3-(2-methylprop-2-enoyloxy)adamantane-1-carbonyl]oxyethanesulfonate;1,1-difluoro-2-[2-(2-methylprop-2-enoyloxy)benzoyl]oxyethanesulfonate;1,1-difluoro-2-[4-(2-methylprop-2-enoyloxy)benzoyl]oxyethanesulfonate;1,1-difluoro-2-[2-(2-methylprop-2-enoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxyethanesulfonate;1,1-difluoro-2-[9-(2-methylprop-2-enoyloxy)-4-oxo-8-oxatricyclo[4.2.1.03,7]nonane-2-carbonyl]oxyethanesulfonate;1,1-difluoro-2-(2-prop-2-enoyloxybenzoyl)oxyethanesulfonate;1,1-difluoro-2-(3-prop-2-enoyloxybenzoyl)oxyethanesulfonate;1,1-difluoro-2-(4-prop-2-enoyloxybenzoyl)oxyethanesulfonate has a molecular weight of 3277.76 g/mol, XLogP of 10.44, 55 rotatable bonds, 0 hydrogen bond donors, and 66 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-2-[3-(3-methylbuta-1,3-dien-2-yloxy)benzoyl]oxyethanesulfonate;1,1-difluoro-2-[3-(2-methylprop-2-enoyloxy)adamantane-1-carbonyl]oxyethanesulfonate;1,1-difluoro-2-[2-(2-methylprop-2-enoyloxy)benzoyl]oxyethanesulfonate;1,1-difluoro-2-[4-(2-methylprop-2-enoyloxy)benzoyl]oxyethanesulfonate;1,1-difluoro-2-[2-(2-methylprop-2-enoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxyethanesulfonate;1,1-difluoro-2-[9-(2-methylprop-2-enoyloxy)-4-oxo-8-oxatricyclo[4.2.1.03,7]nonane-2-carbonyl]oxyethanesulfonate;1,1-difluoro-2-(2-prop-2-enoyloxybenzoyl)oxyethanesulfonate;1,1-difluoro-2-(3-prop-2-enoyloxybenzoyl)oxyethanesulfonate;1,1-difluoro-2-(4-prop-2-enoyloxybenzoyl)oxyethanesulfonate is sourced from PubChem (CID 159869480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).