2-(2-ethenoxyethoxy)ethyl prop-2-enoate;2-hydroxythioxanthen-9-one;2-[2-[1-(9-oxothioxanthen-2-yl)oxyethoxy]ethoxy]ethyl prop-2-enoate;phenol;2-sulfanylbenzoic acid;sulfuric acid;2,2,2-trifluoroacetic acid

C59H59F3O21S4 — CID 161429600

About 2-(2-ethenoxyethoxy)ethyl prop-2-enoate;2-hydroxythioxanthen-9-one;2-[2-[1-(9-oxothioxanthen-2-yl)oxyethoxy]ethoxy]ethyl prop-2-enoate;phenol;2-sulfanylbenzoic acid;sulfuric acid;2,2,2-trifluoroacetic acid

2-(2-ethenoxyethoxy)ethyl prop-2-enoate;2-hydroxythioxanthen-9-one;2-[2-[1-(9-oxothioxanthen-2-yl)oxyethoxy]ethoxy]ethyl prop-2-enoate;phenol;2-sulfanylbenzoic acid;sulfuric acid;2,2,2-trifluoroacetic acid (PubChem CID 161429600) has the molecular formula C59H59F3O21S4 and a molecular weight of 1289.36 g/mol. Its IUPAC name is 2-(2-ethenoxyethoxy)ethyl prop-2-enoate;2-hydroxythioxanthen-9-one;2-[2-[1-(9-oxothioxanthen-2-yl)oxyethoxy]ethoxy]ethyl prop-2-enoate;phenol;2-sulfanylbenzoic acid;sulfuric acid;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 2-(2-ethenoxyethoxy)ethyl prop-2-enoate;2-hydroxythioxanthen-9-one;2-[2-[1-(9-oxothioxanthen-2-yl)oxyethoxy]ethoxy]ethyl prop-2-enoate;phenol;2-sulfanylbenzoic acid;sulfuric acid;2,2,2-trifluoroacetic acid
• PubChem CID: 161429600
• Molecular Formula: C59H59F3O21S4
• Molecular Weight: 1289.36 g/mol
• Exact Mass: 1288.24
• IUPAC Name: 2-(2-ethenoxyethoxy)ethyl prop-2-enoate;2-hydroxythioxanthen-9-one;2-[2-[1-(9-oxothioxanthen-2-yl)oxyethoxy]ethoxy]ethyl prop-2-enoate;phenol;2-sulfanylbenzoic acid;sulfuric acid;2,2,2-trifluoroacetic acid
• SMILES: C=CC(=O)OCCOCCOC(C)Oc1ccc2sc3ccccc3c(=O)c2c1.C=COCCOCCOC(=O)C=C.O=C(O)C(F)(F)F.O=C(O)c1ccccc1S.O=S(=O)(O)O.O=c1c2ccccc2sc2ccc(O)cc12.Oc1ccccc1
• InChI: InChI=1S/C22H22O6S.C13H8O2S.C9H14O4.C7H6O2S.C6H6O.C2HF3O2.H2O4S/c1-3-21(23)27-13-11-25-10-12-26-15(2)28-16-8-9-20-18(14-16)22(24)17-6-4-5-7-19(17)29-20;14-8-5-6-12-10(7-8)13(15)9-3-1-2-4-11(9)16-12;1-3-9(10)13-8-7-12-6-5-11-4-2;8-7(9)5-3-1-2-4-6(5)10;7-6-4-2-1-3-5-6;3-2(4,5)1(6)7;1-5(2,3)4/h3-9,14-15H,1,10-13H2,2H3;1-7,14H;3-4H,1-2,5-8H2;1-4,10H,(H,8,9);1-5,7H;(H,6,7);(H2,1,2,3,4)
• InChIKey: WFJOFLOUNMLDJJ-UHFFFAOYSA-N
• XLogP: 10.96
• TPSA: 322.55 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 20
• Rotatable Bonds: 19
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1289.36
LogP ≤ 5	10.96
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(2-ethenoxyethoxy)ethyl prop-2-enoate;2-hydroxythioxanthen-9-one;2-[2-[1-(9-oxothioxanthen-2-yl)oxyethoxy]ethoxy]ethyl prop-2-enoate;phenol;2-sulfanylbenzoic acid;sulfuric acid;2,2,2-trifluoroacetic acid?

The IUPAC name of 2-(2-ethenoxyethoxy)ethyl prop-2-enoate;2-hydroxythioxanthen-9-one;2-[2-[1-(9-oxothioxanthen-2-yl)oxyethoxy]ethoxy]ethyl prop-2-enoate;phenol;2-sulfanylbenzoic acid;sulfuric acid;2,2,2-trifluoroacetic acid (CID 161429600) is 2-(2-ethenoxyethoxy)ethyl prop-2-enoate;2-hydroxythioxanthen-9-one;2-[2-[1-(9-oxothioxanthen-2-yl)oxyethoxy]ethoxy]ethyl prop-2-enoate;phenol;2-sulfanylbenzoic acid;sulfuric acid;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 2-(2-ethenoxyethoxy)ethyl prop-2-enoate;2-hydroxythioxanthen-9-one;2-[2-[1-(9-oxothioxanthen-2-yl)oxyethoxy]ethoxy]ethyl prop-2-enoate;phenol;2-sulfanylbenzoic acid;sulfuric acid;2,2,2-trifluoroacetic acid?

The canonical SMILES for 2-(2-ethenoxyethoxy)ethyl prop-2-enoate;2-hydroxythioxanthen-9-one;2-[2-[1-(9-oxothioxanthen-2-yl)oxyethoxy]ethoxy]ethyl prop-2-enoate;phenol;2-sulfanylbenzoic acid;sulfuric acid;2,2,2-trifluoroacetic acid is C=CC(=O)OCCOCCOC(C)Oc1ccc2sc3ccccc3c(=O)c2c1.C=COCCOCCOC(=O)C=C.O=C(O)C(F)(F)F.O=C(O)c1ccccc1S.O=S(=O)(O)O.O=c1c2ccccc2sc2ccc(O)cc12.Oc1ccccc1.

What is the InChIKey of 2-(2-ethenoxyethoxy)ethyl prop-2-enoate;2-hydroxythioxanthen-9-one;2-[2-[1-(9-oxothioxanthen-2-yl)oxyethoxy]ethoxy]ethyl prop-2-enoate;phenol;2-sulfanylbenzoic acid;sulfuric acid;2,2,2-trifluoroacetic acid?

The InChIKey is WFJOFLOUNMLDJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22O6S.C13H8O2S.C9H14O4.C7H6O2S.C6H6O.C2HF3O2.H2O4S/c1-3-21(23)27-13-11-25-10-12-26-15(2)28-16-8-9-20-18(14-16)22(24)17-6-4-5-7-19(17)29-20;14-8-5-6-12-10(7-8)13(15)9-3-1-2-4-11(9)16-12;1-3-9(10)13-8-7-12-6-5-11-4-2;8-7(9)5-3-1-2-4-6(5)10;7-6-4-2-1-3-5-6;3-2(4,5)1(6)7;1-5(2,3)4/h3-9,14-15H,1,10-13H2,2H3;1-7,14H;3-4H,1-2,5-8H2;1-4,10H,(H,8,9);1-5,7H;(H,6,7);(H2,1,2,3,4).

What are the key properties of 2-(2-ethenoxyethoxy)ethyl prop-2-enoate;2-hydroxythioxanthen-9-one;2-[2-[1-(9-oxothioxanthen-2-yl)oxyethoxy]ethoxy]ethyl prop-2-enoate;phenol;2-sulfanylbenzoic acid;sulfuric acid;2,2,2-trifluoroacetic acid?

2-(2-ethenoxyethoxy)ethyl prop-2-enoate;2-hydroxythioxanthen-9-one;2-[2-[1-(9-oxothioxanthen-2-yl)oxyethoxy]ethoxy]ethyl prop-2-enoate;phenol;2-sulfanylbenzoic acid;sulfuric acid;2,2,2-trifluoroacetic acid has a molecular weight of 1289.36 g/mol, XLogP of 10.96, 19 rotatable bonds, 7 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-ethenoxyethoxy)ethyl prop-2-enoate;2-hydroxythioxanthen-9-one;2-[2-[1-(9-oxothioxanthen-2-yl)oxyethoxy]ethoxy]ethyl prop-2-enoate;phenol;2-sulfanylbenzoic acid;sulfuric acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 161429600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).