tert-butyl 2-(2-hydroxyethoxy)acetate;tert-butyl propanoate;methyl 2-(2-hydroxyethoxy)acetate;methyl 2-(2-methylsulfonyloxyethoxy)acetate;2-(oxan-2-yloxy)ethanol;2-(2-sulfanylethoxy)acetic acid;2-[2-(2,2,2-trifluoroacetyl)oxyethoxy]acetic acid

C43H81F3O27S2 — CID 158780284

About tert-butyl 2-(2-hydroxyethoxy)acetate;tert-butyl propanoate;methyl 2-(2-hydroxyethoxy)acetate;methyl 2-(2-methylsulfonyloxyethoxy)acetate;2-(oxan-2-yloxy)ethanol;2-(2-sulfanylethoxy)acetic acid;2-[2-(2,2,2-trifluoroacetyl)oxyethoxy]acetic acid

tert-butyl 2-(2-hydroxyethoxy)acetate;tert-butyl propanoate;methyl 2-(2-hydroxyethoxy)acetate;methyl 2-(2-methylsulfonyloxyethoxy)acetate;2-(oxan-2-yloxy)ethanol;2-(2-sulfanylethoxy)acetic acid;2-[2-(2,2,2-trifluoroacetyl)oxyethoxy]acetic acid (PubChem CID 158780284) has the molecular formula C43H81F3O27S2 and a molecular weight of 1151.22 g/mol. Its IUPAC name is tert-butyl 2-(2-hydroxyethoxy)acetate;tert-butyl propanoate;methyl 2-(2-hydroxyethoxy)acetate;methyl 2-(2-methylsulfonyloxyethoxy)acetate;2-(oxan-2-yloxy)ethanol;2-(2-sulfanylethoxy)acetic acid;2-[2-(2,2,2-trifluoroacetyl)oxyethoxy]acetic acid.

Molecular Properties

• Compound Name: tert-butyl 2-(2-hydroxyethoxy)acetate;tert-butyl propanoate;methyl 2-(2-hydroxyethoxy)acetate;methyl 2-(2-methylsulfonyloxyethoxy)acetate;2-(oxan-2-yloxy)ethanol;2-(2-sulfanylethoxy)acetic acid;2-[2-(2,2,2-trifluoroacetyl)oxyethoxy]acetic acid
• PubChem CID: 158780284
• Molecular Formula: C43H81F3O27S2
• Molecular Weight: 1151.22 g/mol
• Exact Mass: 1150.44
• IUPAC Name: tert-butyl 2-(2-hydroxyethoxy)acetate;tert-butyl propanoate;methyl 2-(2-hydroxyethoxy)acetate;methyl 2-(2-methylsulfonyloxyethoxy)acetate;2-(oxan-2-yloxy)ethanol;2-(2-sulfanylethoxy)acetic acid;2-[2-(2,2,2-trifluoroacetyl)oxyethoxy]acetic acid
• SMILES: CC(C)(C)OC(=O)COCCO.CCC(=O)OC(C)(C)C.COC(=O)COCCO.COC(=O)COCCOS(C)(=O)=O.O=C(O)COCCOC(=O)C(F)(F)F.O=C(O)COCCS.OCCOC1CCCCO1
• InChI: InChI=1S/C8H16O4.C7H14O3.C7H14O2.C6H7F3O5.C6H12O6S.C5H10O4.C4H8O3S/c1-8(2,3)12-7(10)6-11-5-4-9;8-4-6-10-7-3-1-2-5-9-7;1-5-6(8)9-7(2,3)4;7-6(8,9)5(12)14-2-1-13-3-4(10)11;1-10-6(7)5-11-3-4-12-13(2,8)9;1-8-5(7)4-9-3-2-6;5-4(6)3-7-1-2-8/h9H,4-6H2,1-3H3;7-8H,1-6H2;5H2,1-4H3;1-3H2,(H,10,11);3-5H2,1-2H3;6H,2-4H2,1H3;8H,1-3H2,(H,5,6)
• InChIKey: IQZGPDDUGHQZDL-UHFFFAOYSA-N
• XLogP: 1.13
• TPSA: 374.77 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 26
• Rotatable Bonds: 27
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1151.22
LogP ≤ 5	1.13
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(2-hydroxyethoxy)acetate;tert-butyl propanoate;methyl 2-(2-hydroxyethoxy)acetate;methyl 2-(2-methylsulfonyloxyethoxy)acetate;2-(oxan-2-yloxy)ethanol;2-(2-sulfanylethoxy)acetic acid;2-[2-(2,2,2-trifluoroacetyl)oxyethoxy]acetic acid?

The IUPAC name of tert-butyl 2-(2-hydroxyethoxy)acetate;tert-butyl propanoate;methyl 2-(2-hydroxyethoxy)acetate;methyl 2-(2-methylsulfonyloxyethoxy)acetate;2-(oxan-2-yloxy)ethanol;2-(2-sulfanylethoxy)acetic acid;2-[2-(2,2,2-trifluoroacetyl)oxyethoxy]acetic acid (CID 158780284) is tert-butyl 2-(2-hydroxyethoxy)acetate;tert-butyl propanoate;methyl 2-(2-hydroxyethoxy)acetate;methyl 2-(2-methylsulfonyloxyethoxy)acetate;2-(oxan-2-yloxy)ethanol;2-(2-sulfanylethoxy)acetic acid;2-[2-(2,2,2-trifluoroacetyl)oxyethoxy]acetic acid.

What is the SMILES notation for tert-butyl 2-(2-hydroxyethoxy)acetate;tert-butyl propanoate;methyl 2-(2-hydroxyethoxy)acetate;methyl 2-(2-methylsulfonyloxyethoxy)acetate;2-(oxan-2-yloxy)ethanol;2-(2-sulfanylethoxy)acetic acid;2-[2-(2,2,2-trifluoroacetyl)oxyethoxy]acetic acid?

The canonical SMILES for tert-butyl 2-(2-hydroxyethoxy)acetate;tert-butyl propanoate;methyl 2-(2-hydroxyethoxy)acetate;methyl 2-(2-methylsulfonyloxyethoxy)acetate;2-(oxan-2-yloxy)ethanol;2-(2-sulfanylethoxy)acetic acid;2-[2-(2,2,2-trifluoroacetyl)oxyethoxy]acetic acid is CC(C)(C)OC(=O)COCCO.CCC(=O)OC(C)(C)C.COC(=O)COCCO.COC(=O)COCCOS(C)(=O)=O.O=C(O)COCCOC(=O)C(F)(F)F.O=C(O)COCCS.OCCOC1CCCCO1.

What is the InChIKey of tert-butyl 2-(2-hydroxyethoxy)acetate;tert-butyl propanoate;methyl 2-(2-hydroxyethoxy)acetate;methyl 2-(2-methylsulfonyloxyethoxy)acetate;2-(oxan-2-yloxy)ethanol;2-(2-sulfanylethoxy)acetic acid;2-[2-(2,2,2-trifluoroacetyl)oxyethoxy]acetic acid?

The InChIKey is IQZGPDDUGHQZDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O4.C7H14O3.C7H14O2.C6H7F3O5.C6H12O6S.C5H10O4.C4H8O3S/c1-8(2,3)12-7(10)6-11-5-4-9;8-4-6-10-7-3-1-2-5-9-7;1-5-6(8)9-7(2,3)4;7-6(8,9)5(12)14-2-1-13-3-4(10)11;1-10-6(7)5-11-3-4-12-13(2,8)9;1-8-5(7)4-9-3-2-6;5-4(6)3-7-1-2-8/h9H,4-6H2,1-3H3;7-8H,1-6H2;5H2,1-4H3;1-3H2,(H,10,11);3-5H2,1-2H3;6H,2-4H2,1H3;8H,1-3H2,(H,5,6).

What are the key properties of tert-butyl 2-(2-hydroxyethoxy)acetate;tert-butyl propanoate;methyl 2-(2-hydroxyethoxy)acetate;methyl 2-(2-methylsulfonyloxyethoxy)acetate;2-(oxan-2-yloxy)ethanol;2-(2-sulfanylethoxy)acetic acid;2-[2-(2,2,2-trifluoroacetyl)oxyethoxy]acetic acid?

tert-butyl 2-(2-hydroxyethoxy)acetate;tert-butyl propanoate;methyl 2-(2-hydroxyethoxy)acetate;methyl 2-(2-methylsulfonyloxyethoxy)acetate;2-(oxan-2-yloxy)ethanol;2-(2-sulfanylethoxy)acetic acid;2-[2-(2,2,2-trifluoroacetyl)oxyethoxy]acetic acid has a molecular weight of 1151.22 g/mol, XLogP of 1.13, 27 rotatable bonds, 6 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-(2-hydroxyethoxy)acetate;tert-butyl propanoate;methyl 2-(2-hydroxyethoxy)acetate;methyl 2-(2-methylsulfonyloxyethoxy)acetate;2-(oxan-2-yloxy)ethanol;2-(2-sulfanylethoxy)acetic acid;2-[2-(2,2,2-trifluoroacetyl)oxyethoxy]acetic acid is sourced from PubChem (CID 158780284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).