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

C58H56F8O32S4-4 — CID 157206928

IUPAC1,1-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
SMILESC=C(C)C(=O)OC1C2CC3C1OC(=O)C3C2C(=O)OC(C)C(F)(F)S(=O)(=O)[O-].C=C(C)C(=O)Oc1ccc(C(=O)OC(C)C(F)(F)S(=O)(=O)[O-])cc1.C=CC(=O)OC1C2CC3C1OC(=O)C3C2C(=O)OC(C)C(F)(F)S(=O)(=O)[O-].C=CC(=O)Oc1ccc(C(=O)OC(C)C(F)(F)S(=O)(=O)[O-])cc1
InChIInChI=1S/C16H18F2O9S.C15H16F2O9S.C14H14F2O7S.C13H12F2O7S/c1-5(2)13(19)26-11-7-4-8-10(15(21)27-12(8)11)9(7)14(20)25-6(3)16(17,18)28(22,23)24;1-3-8(18)25-11-6-4-7-10(14(20)26-12(7)11)9(6)13(19)24-5(2)15(16,17)27(21,22)23;1-8(2)12(17)23-11-6-4-10(5-7-11)13(18)22-9(3)14(15,16)24(19,20)21;1-3-11(16)22-10-6-4-9(5-7-10)12(17)21-8(2)13(14,15)23(18,19)20/h6-12H,1,4H2,2-3H3,(H,22,23,24);3,5-7,9-12H,1,4H2,2H3,(H,21,22,23);4-7,9H,1H2,2-3H3,(H,19,20,21);3-8H,1H2,2H3,(H,18,19,20)/p-4
InChIKeyARLQDWNJEQSTBV-UHFFFAOYSA-J
MW1545.31 g/mol
LogP3.63
Rot. Bonds24

About 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

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 (PubChem CID 157206928) has the molecular formula C58H56F8O32S4-4 and a molecular weight of 1545.31 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1,1-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
PubChem CID157206928
Molecular FormulaC58H56F8O32S4-4
Molecular Weight1545.31 g/mol
Exact Mass1544.15
IUPAC Name1,1-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
SMILESC=C(C)C(=O)OC1C2CC3C1OC(=O)C3C2C(=O)OC(C)C(F)(F)S(=O)(=O)[O-].C=C(C)C(=O)Oc1ccc(C(=O)OC(C)C(F)(F)S(=O)(=O)[O-])cc1.C=CC(=O)OC1C2CC3C1OC(=O)C3C2C(=O)OC(C)C(F)(F)S(=O)(=O)[O-].C=CC(=O)Oc1ccc(C(=O)OC(C)C(F)(F)S(=O)(=O)[O-])cc1
InChIInChI=1S/C16H18F2O9S.C15H16F2O9S.C14H14F2O7S.C13H12F2O7S/c1-5(2)13(19)26-11-7-4-8-10(15(21)27-12(8)11)9(7)14(20)25-6(3)16(17,18)28(22,23)24;1-3-8(18)25-11-6-4-7-10(14(20)26-12(7)11)9(6)13(19)24-5(2)15(16,17)27(21,22)23;1-8(2)12(17)23-11-6-4-10(5-7-11)13(18)22-9(3)14(15,16)24(19,20)21;1-3-11(16)22-10-6-4-9(5-7-10)12(17)21-8(2)13(14,15)23(18,19)20/h6-12H,1,4H2,2-3H3,(H,22,23,24);3,5-7,9-12H,1,4H2,2H3,(H,21,22,23);4-7,9H,1H2,2-3H3,(H,19,20,21);3-8H,1H2,2H3,(H,18,19,20)/p-4
InChIKeyARLQDWNJEQSTBV-UHFFFAOYSA-J
XLogP3.63
TPSA491.80 Ų
H-Bond Donors
H-Bond Acceptors32
Rotatable Bonds24
Heavy Atoms102
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001545.31
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1032

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

[4-(pentafluoro-λ6-sulfanyl)phenyl] 2-(2-methylprop-2-enoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 177288065
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
1,1,3,3,3-pentafluoro-2-[hydroxy-[2-(2-methylprop-2-enoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-9-yl]methoxy]propane-1-sulfonic acid
CID 130305711
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
1,1,2-trifluoro-4-[2-(4-iodobenzoyl)oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxybutane-1-sulfonate
CID 164728345
2,2,3,3,3-pentafluoropropyl 5-oxo-2-prop-2-enoyloxy-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 58918627
(1-propan-2-ylcyclopentyl) 2-(2-methylprop-2-enoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 59372759
2-[4-[[9-(2-cyclopentylpropan-2-yloxycarbonyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-4-oxobutanoyl]oxy-1,1-difluoropropane-1-sulfonic acid
CID 154992659
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
1,1-difluoro-2-[4-[[9-(methoxymethoxycarbonyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-4-oxobutanoyl]oxypropane-1-sulfonic acid
CID 154992592
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C(C)C(=O)OC1C2CC3C1OC(=O)C3C2C(=O)OC(C)C(F)(F)S(=O)(=O)[O-].C=C(C)C(=O)Oc1ccc(C(=O)OC(C)C(F)(F)S(=O)(=O)[O-])cc1.C=CC(=O)OC1C2CC3C1OC(=O)C3C2C(=O)OC(C)C(F)(F)S(=O)(=O)[O-].C=CC(=O)Oc1ccc(C(=O)OC(C)C(F)(F)S(=O)(=O)[O-])cc1.
What is the InChIKey of 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?
The InChIKey is ARLQDWNJEQSTBV-UHFFFAOYSA-J. The full InChI is InChI=1S/C16H18F2O9S.C15H16F2O9S.C14H14F2O7S.C13H12F2O7S/c1-5(2)13(19)26-11-7-4-8-10(15(21)27-12(8)11)9(7)14(20)25-6(3)16(17,18)28(22,23)24;1-3-8(18)25-11-6-4-7-10(14(20)26-12(7)11)9(6)13(19)24-5(2)15(16,17)27(21,22)23;1-8(2)12(17)23-11-6-4-10(5-7-11)13(18)22-9(3)14(15,16)24(19,20)21;1-3-11(16)22-10-6-4-9(5-7-10)12(17)21-8(2)13(14,15)23(18,19)20/h6-12H,1,4H2,2-3H3,(H,22,23,24);3,5-7,9-12H,1,4H2,2H3,(H,21,22,23);4-7,9H,1H2,2-3H3,(H,19,20,21);3-8H,1H2,2H3,(H,18,19,20)/p-4.
What are the key properties of 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?
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 has a molecular weight of 1545.31 g/mol, XLogP of 3.63, 24 rotatable bonds, 0 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 157206928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).