ethenesulfonic acid;4-[4-(2-methylprop-2-enoyloxy)butoxy]benzoic acid;4-[2-(2-methylprop-2-enoyloxy)ethoxy]-4-oxobutanoic acid;1-morpholin-4-ylprop-2-en-1-one;2,2,3,3,4,4,5,5-octafluoropentyl prop-2-enoate;bis(2-phosphonooxyethyl 2-methylprop-2-enoate);2-phosphonooxypropyl 2-methylprop-2-enoate;4-(4-prop-2-enoyloxybutoxy)benzoic acid;3-prop-2-enoyloxypropanoic acid

C81H112F8NO45P3S — CID 159260779

IUPACethenesulfonic acid;4-[4-(2-methylprop-2-enoyloxy)butoxy]benzoic acid;4-[2-(2-methylprop-2-enoyloxy)ethoxy]-4-oxobutanoic acid;1-morpholin-4-ylprop-2-en-1-one;2,2,3,3,4,4,5,5-octafluoropentyl prop-2-enoate;bis(2-phosphonooxyethyl 2-methylprop-2-enoate);2-phosphonooxypropyl 2-methylprop-2-enoate;4-(4-prop-2-enoyloxybutoxy)benzoic acid;3-prop-2-enoyloxypropanoic acid
SMILESC=C(C)C(=O)OCC(C)OP(=O)(O)O.C=C(C)C(=O)OCCCCOc1ccc(C(=O)O)cc1.C=C(C)C(=O)OCCOC(=O)CCC(=O)O.C=C(C)C(=O)OCCOP(=O)(O)O.C=C(C)C(=O)OCCOP(=O)(O)O.C=CC(=O)N1CCOCC1.C=CC(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)F.C=CC(=O)OCCC(=O)O.C=CC(=O)OCCCCOc1ccc(C(=O)O)cc1.C=CS(=O)(=O)O
InChIInChI=1S/C15H18O5.C14H16O5.C10H14O6.C8H6F8O2.C7H11NO2.C7H13O6P.2C6H11O6P.C6H8O4.C2H4O3S/c1-11(2)15(18)20-10-4-3-9-19-13-7-5-12(6-8-13)14(16)17;1-2-13(15)19-10-4-3-9-18-12-7-5-11(6-8-12)14(16)17;1-7(2)10(14)16-6-5-15-9(13)4-3-8(11)12;1-2-4(17)18-3-6(11,12)8(15,16)7(13,14)5(9)10;1-2-7(9)8-3-5-10-6-4-8;1-5(2)7(8)12-4-6(3)13-14(9,10)11;2*1-5(2)6(7)11-3-4-12-13(8,9)10;1-2-6(9)10-4-3-5(7)8;1-2-6(3,4)5/h5-8H,1,3-4,9-10H2,2H3,(H,16,17);2,5-8H,1,3-4,9-10H2,(H,16,17);1,3-6H2,2H3,(H,11,12);2,5H,1,3H2;2H,1,3-6H2;6H,1,4H2,2-3H3,(H2,9,10,11);2*1,3-4H2,2H3,(H2,8,9,10);2H,1,3-4H2,(H,7,8);2H,1H2,(H,3,4,5)
InChIKeyKWMBAHFDRGXGSV-UHFFFAOYSA-N
MW2096.72 g/mol
LogP9.61
Rot. Bonds50

About ethenesulfonic acid;4-[4-(2-methylprop-2-enoyloxy)butoxy]benzoic acid;4-[2-(2-methylprop-2-enoyloxy)ethoxy]-4-oxobutanoic acid;1-morpholin-4-ylprop-2-en-1-one;2,2,3,3,4,4,5,5-octafluoropentyl prop-2-enoate;bis(2-phosphonooxyethyl 2-methylprop-2-enoate);2-phosphonooxypropyl 2-methylprop-2-enoate;4-(4-prop-2-enoyloxybutoxy)benzoic acid;3-prop-2-enoyloxypropanoic acid

ethenesulfonic acid;4-[4-(2-methylprop-2-enoyloxy)butoxy]benzoic acid;4-[2-(2-methylprop-2-enoyloxy)ethoxy]-4-oxobutanoic acid;1-morpholin-4-ylprop-2-en-1-one;2,2,3,3,4,4,5,5-octafluoropentyl prop-2-enoate;bis(2-phosphonooxyethyl 2-methylprop-2-enoate);2-phosphonooxypropyl 2-methylprop-2-enoate;4-(4-prop-2-enoyloxybutoxy)benzoic acid;3-prop-2-enoyloxypropanoic acid (PubChem CID 159260779) has the molecular formula C81H112F8NO45P3S and a molecular weight of 2096.72 g/mol. Its IUPAC name is ethenesulfonic acid;4-[4-(2-methylprop-2-enoyloxy)butoxy]benzoic acid;4-[2-(2-methylprop-2-enoyloxy)ethoxy]-4-oxobutanoic acid;1-morpholin-4-ylprop-2-en-1-one;2,2,3,3,4,4,5,5-octafluoropentyl prop-2-enoate;bis(2-phosphonooxyethyl 2-methylprop-2-enoate);2-phosphonooxypropyl 2-methylprop-2-enoate;4-(4-prop-2-enoyloxybutoxy)benzoic acid;3-prop-2-enoyloxypropanoic acid.

Molecular Properties

Compound Nameethenesulfonic acid;4-[4-(2-methylprop-2-enoyloxy)butoxy]benzoic acid;4-[2-(2-methylprop-2-enoyloxy)ethoxy]-4-oxobutanoic acid;1-morpholin-4-ylprop-2-en-1-one;2,2,3,3,4,4,5,5-octafluoropentyl prop-2-enoate;bis(2-phosphonooxyethyl 2-methylprop-2-enoate);2-phosphonooxypropyl 2-methylprop-2-enoate;4-(4-prop-2-enoyloxybutoxy)benzoic acid;3-prop-2-enoyloxypropanoic acid
PubChem CID159260779
Molecular FormulaC81H112F8NO45P3S
Molecular Weight2096.72 g/mol
Exact Mass2095.53
IUPAC Nameethenesulfonic acid;4-[4-(2-methylprop-2-enoyloxy)butoxy]benzoic acid;4-[2-(2-methylprop-2-enoyloxy)ethoxy]-4-oxobutanoic acid;1-morpholin-4-ylprop-2-en-1-one;2,2,3,3,4,4,5,5-octafluoropentyl prop-2-enoate;bis(2-phosphonooxyethyl 2-methylprop-2-enoate);2-phosphonooxypropyl 2-methylprop-2-enoate;4-(4-prop-2-enoyloxybutoxy)benzoic acid;3-prop-2-enoyloxypropanoic acid
SMILESC=C(C)C(=O)OCC(C)OP(=O)(O)O.C=C(C)C(=O)OCCCCOc1ccc(C(=O)O)cc1.C=C(C)C(=O)OCCOC(=O)CCC(=O)O.C=C(C)C(=O)OCCOP(=O)(O)O.C=C(C)C(=O)OCCOP(=O)(O)O.C=CC(=O)N1CCOCC1.C=CC(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)F.C=CC(=O)OCCC(=O)O.C=CC(=O)OCCCCOc1ccc(C(=O)O)cc1.C=CS(=O)(=O)O
InChIInChI=1S/C15H18O5.C14H16O5.C10H14O6.C8H6F8O2.C7H11NO2.C7H13O6P.2C6H11O6P.C6H8O4.C2H4O3S/c1-11(2)15(18)20-10-4-3-9-19-13-7-5-12(6-8-13)14(16)17;1-2-13(15)19-10-4-3-9-18-12-7-5-11(6-8-12)14(16)17;1-7(2)10(14)16-6-5-15-9(13)4-3-8(11)12;1-2-4(17)18-3-6(11,12)8(15,16)7(13,14)5(9)10;1-2-7(9)8-3-5-10-6-4-8;1-5(2)7(8)12-4-6(3)13-14(9,10)11;2*1-5(2)6(7)11-3-4-12-13(8,9)10;1-2-6(9)10-4-3-5(7)8;1-2-6(3,4)5/h5-8H,1,3-4,9-10H2,2H3,(H,16,17);2,5-8H,1,3-4,9-10H2,(H,16,17);1,3-6H2,2H3,(H,11,12);2,5H,1,3H2;2H,1,3-6H2;6H,1,4H2,2-3H3,(H2,9,10,11);2*1,3-4H2,2H3,(H2,8,9,10);2H,1,3-4H2,(H,7,8);2H,1H2,(H,3,4,5)
InChIKeyKWMBAHFDRGXGSV-UHFFFAOYSA-N
XLogP9.61
TPSA688.55 Ų
H-Bond Donors11
H-Bond Acceptors34
Rotatable Bonds50
Heavy Atoms139
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002096.72
LogP ≤ 59.61
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1034

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze ethenesulfonic acid;4-[4-(2-methylprop-2-enoyloxy)butoxy]benzoic acid;4-[2-(2-methylprop-2-enoyloxy)ethoxy]-4-oxobutanoic acid;1-morpholin-4-ylprop-2-en-1-one;2,2,3,3,4,4,5,5-octafluoropentyl prop-2-enoate;bis(2-phosphonooxyethyl 2-methylprop-2-enoate);2-phosphonooxypropyl 2-methylprop-2-enoate;4-(4-prop-2-enoyloxybutoxy)benzoic acid;3-prop-2-enoyloxypropanoic acid with MolForge

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Related Compounds

4-[2-(2-methylprop-2-enoyloxy)ethoxy]-4-oxobutanoic acid;4-oxo-4-(2-prop-2-enoyloxyethoxy)butanoic acid;2-phosphonooxyethyl 2-methylprop-2-enoate;4-prop-1-en-2-ylbenzoic acid
CID 159051327
ethane;4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoic acid
CID 145290925
4-(10-prop-2-enoyloxydecoxy)benzoic acid
CID 18942550
4-methoxyaniline;4-(5-prop-2-enoyloxypentoxy)benzoic acid
CID 70364014
4-[4-(2-methyl-6-prop-2-enoyloxyhexoxy)-4-oxobutanoyl]oxybenzoic acid
CID 134236367
6-(4-acetylphenoxy)hexyl 5-(2-methylprop-2-enoyloxy)pentanoate
CID 122605836
[4-[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 154601614
4-O-[2-hydroxy-3-(4-prop-2-enoyloxybutoxy)propyl] 1-O-[2-(2-methylprop-2-enoyloxy)ethyl] butanedioate
CID 122376471
butan-2-yl 3-methyl-4-(2-methylprop-2-enoyloxy)-3-(2-methylprop-2-enoyloxymethyl)butanoate;butan-2-yl 4-(2-methylprop-2-enoyloxy)butanoate;butan-2-yl 3-methyl-4-prop-2-enoyloxy-3-(prop-2-enoyloxymethyl)butanoate;butan-2-yl 4-prop-2-enoyloxybutanoate
CID 161101146
4-aminobenzonitrile;4-[8-(2-methylprop-2-enoyloxy)octoxy]benzoic acid
CID 70363951
4-oxo-4-[6-oxo-6-[6-oxo-6-(2-prop-2-enoyloxyethoxy)hexoxy]hexoxy]butanoic acid;4-oxo-4-(2-prop-2-enoyloxyethoxy)butanoic acid
CID 159615656
4-hydroxybutyl 2-methylprop-2-enoate;(2-hydroxy-3-phenoxypropyl) prop-2-enoate
CID 160827387

Frequently Asked Questions

What is the IUPAC name of ethenesulfonic acid;4-[4-(2-methylprop-2-enoyloxy)butoxy]benzoic acid;4-[2-(2-methylprop-2-enoyloxy)ethoxy]-4-oxobutanoic acid;1-morpholin-4-ylprop-2-en-1-one;2,2,3,3,4,4,5,5-octafluoropentyl prop-2-enoate;bis(2-phosphonooxyethyl 2-methylprop-2-enoate);2-phosphonooxypropyl 2-methylprop-2-enoate;4-(4-prop-2-enoyloxybutoxy)benzoic acid;3-prop-2-enoyloxypropanoic acid?
The IUPAC name of ethenesulfonic acid;4-[4-(2-methylprop-2-enoyloxy)butoxy]benzoic acid;4-[2-(2-methylprop-2-enoyloxy)ethoxy]-4-oxobutanoic acid;1-morpholin-4-ylprop-2-en-1-one;2,2,3,3,4,4,5,5-octafluoropentyl prop-2-enoate;bis(2-phosphonooxyethyl 2-methylprop-2-enoate);2-phosphonooxypropyl 2-methylprop-2-enoate;4-(4-prop-2-enoyloxybutoxy)benzoic acid;3-prop-2-enoyloxypropanoic acid (CID 159260779) is ethenesulfonic acid;4-[4-(2-methylprop-2-enoyloxy)butoxy]benzoic acid;4-[2-(2-methylprop-2-enoyloxy)ethoxy]-4-oxobutanoic acid;1-morpholin-4-ylprop-2-en-1-one;2,2,3,3,4,4,5,5-octafluoropentyl prop-2-enoate;bis(2-phosphonooxyethyl 2-methylprop-2-enoate);2-phosphonooxypropyl 2-methylprop-2-enoate;4-(4-prop-2-enoyloxybutoxy)benzoic acid;3-prop-2-enoyloxypropanoic acid.
What is the SMILES notation for ethenesulfonic acid;4-[4-(2-methylprop-2-enoyloxy)butoxy]benzoic acid;4-[2-(2-methylprop-2-enoyloxy)ethoxy]-4-oxobutanoic acid;1-morpholin-4-ylprop-2-en-1-one;2,2,3,3,4,4,5,5-octafluoropentyl prop-2-enoate;bis(2-phosphonooxyethyl 2-methylprop-2-enoate);2-phosphonooxypropyl 2-methylprop-2-enoate;4-(4-prop-2-enoyloxybutoxy)benzoic acid;3-prop-2-enoyloxypropanoic acid?
The canonical SMILES for ethenesulfonic acid;4-[4-(2-methylprop-2-enoyloxy)butoxy]benzoic acid;4-[2-(2-methylprop-2-enoyloxy)ethoxy]-4-oxobutanoic acid;1-morpholin-4-ylprop-2-en-1-one;2,2,3,3,4,4,5,5-octafluoropentyl prop-2-enoate;bis(2-phosphonooxyethyl 2-methylprop-2-enoate);2-phosphonooxypropyl 2-methylprop-2-enoate;4-(4-prop-2-enoyloxybutoxy)benzoic acid;3-prop-2-enoyloxypropanoic acid is C=C(C)C(=O)OCC(C)OP(=O)(O)O.C=C(C)C(=O)OCCCCOc1ccc(C(=O)O)cc1.C=C(C)C(=O)OCCOC(=O)CCC(=O)O.C=C(C)C(=O)OCCOP(=O)(O)O.C=C(C)C(=O)OCCOP(=O)(O)O.C=CC(=O)N1CCOCC1.C=CC(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)F.C=CC(=O)OCCC(=O)O.C=CC(=O)OCCCCOc1ccc(C(=O)O)cc1.C=CS(=O)(=O)O.
What is the InChIKey of ethenesulfonic acid;4-[4-(2-methylprop-2-enoyloxy)butoxy]benzoic acid;4-[2-(2-methylprop-2-enoyloxy)ethoxy]-4-oxobutanoic acid;1-morpholin-4-ylprop-2-en-1-one;2,2,3,3,4,4,5,5-octafluoropentyl prop-2-enoate;bis(2-phosphonooxyethyl 2-methylprop-2-enoate);2-phosphonooxypropyl 2-methylprop-2-enoate;4-(4-prop-2-enoyloxybutoxy)benzoic acid;3-prop-2-enoyloxypropanoic acid?
The InChIKey is KWMBAHFDRGXGSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O5.C14H16O5.C10H14O6.C8H6F8O2.C7H11NO2.C7H13O6P.2C6H11O6P.C6H8O4.C2H4O3S/c1-11(2)15(18)20-10-4-3-9-19-13-7-5-12(6-8-13)14(16)17;1-2-13(15)19-10-4-3-9-18-12-7-5-11(6-8-12)14(16)17;1-7(2)10(14)16-6-5-15-9(13)4-3-8(11)12;1-2-4(17)18-3-6(11,12)8(15,16)7(13,14)5(9)10;1-2-7(9)8-3-5-10-6-4-8;1-5(2)7(8)12-4-6(3)13-14(9,10)11;2*1-5(2)6(7)11-3-4-12-13(8,9)10;1-2-6(9)10-4-3-5(7)8;1-2-6(3,4)5/h5-8H,1,3-4,9-10H2,2H3,(H,16,17);2,5-8H,1,3-4,9-10H2,(H,16,17);1,3-6H2,2H3,(H,11,12);2,5H,1,3H2;2H,1,3-6H2;6H,1,4H2,2-3H3,(H2,9,10,11);2*1,3-4H2,2H3,(H2,8,9,10);2H,1,3-4H2,(H,7,8);2H,1H2,(H,3,4,5).
What are the key properties of ethenesulfonic acid;4-[4-(2-methylprop-2-enoyloxy)butoxy]benzoic acid;4-[2-(2-methylprop-2-enoyloxy)ethoxy]-4-oxobutanoic acid;1-morpholin-4-ylprop-2-en-1-one;2,2,3,3,4,4,5,5-octafluoropentyl prop-2-enoate;bis(2-phosphonooxyethyl 2-methylprop-2-enoate);2-phosphonooxypropyl 2-methylprop-2-enoate;4-(4-prop-2-enoyloxybutoxy)benzoic acid;3-prop-2-enoyloxypropanoic acid?
ethenesulfonic acid;4-[4-(2-methylprop-2-enoyloxy)butoxy]benzoic acid;4-[2-(2-methylprop-2-enoyloxy)ethoxy]-4-oxobutanoic acid;1-morpholin-4-ylprop-2-en-1-one;2,2,3,3,4,4,5,5-octafluoropentyl prop-2-enoate;bis(2-phosphonooxyethyl 2-methylprop-2-enoate);2-phosphonooxypropyl 2-methylprop-2-enoate;4-(4-prop-2-enoyloxybutoxy)benzoic acid;3-prop-2-enoyloxypropanoic acid has a molecular weight of 2096.72 g/mol, XLogP of 9.61, 50 rotatable bonds, 11 hydrogen bond donors, and 34 hydrogen bond acceptors.
Where does this data come from?
All data for ethenesulfonic acid;4-[4-(2-methylprop-2-enoyloxy)butoxy]benzoic acid;4-[2-(2-methylprop-2-enoyloxy)ethoxy]-4-oxobutanoic acid;1-morpholin-4-ylprop-2-en-1-one;2,2,3,3,4,4,5,5-octafluoropentyl prop-2-enoate;bis(2-phosphonooxyethyl 2-methylprop-2-enoate);2-phosphonooxypropyl 2-methylprop-2-enoate;4-(4-prop-2-enoyloxybutoxy)benzoic acid;3-prop-2-enoyloxypropanoic acid is sourced from PubChem (CID 159260779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).