2-carboxyphenolate;(2-ethoxy-2-oxoethyl) 2,2-dimethylbutanoate;(1-ethylcyclooctyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate;(1-propan-2-ylcyclopentyl) 2,2-dimethylbutanoate;triphenylsulfanium

C91H136O18S — CID 158895343

About 2-carboxyphenolate;(2-ethoxy-2-oxoethyl) 2,2-dimethylbutanoate;(1-ethylcyclooctyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate;(1-propan-2-ylcyclopentyl) 2,2-dimethylbutanoate;triphenylsulfanium

2-carboxyphenolate;(2-ethoxy-2-oxoethyl) 2,2-dimethylbutanoate;(1-ethylcyclooctyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate;(1-propan-2-ylcyclopentyl) 2,2-dimethylbutanoate;triphenylsulfanium (PubChem CID 158895343) has the molecular formula C91H136O18S and a molecular weight of 1550.14 g/mol. Its IUPAC name is 2-carboxyphenolate;(2-ethoxy-2-oxoethyl) 2,2-dimethylbutanoate;(1-ethylcyclooctyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate;(1-propan-2-ylcyclopentyl) 2,2-dimethylbutanoate;triphenylsulfanium.

Molecular Properties

• Compound Name: 2-carboxyphenolate;(2-ethoxy-2-oxoethyl) 2,2-dimethylbutanoate;(1-ethylcyclooctyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate;(1-propan-2-ylcyclopentyl) 2,2-dimethylbutanoate;triphenylsulfanium
• PubChem CID: 158895343
• Molecular Formula: C91H136O18S
• Molecular Weight: 1550.14 g/mol
• Exact Mass: 1548.94
• IUPAC Name: 2-carboxyphenolate;(2-ethoxy-2-oxoethyl) 2,2-dimethylbutanoate;(1-ethylcyclooctyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate;(1-propan-2-ylcyclopentyl) 2,2-dimethylbutanoate;triphenylsulfanium
• SMILES: CCC(C)(C)C(=O)OC1(C(C)C)CCCC1.CCC(C)(C)C(=O)OC12CC3CC(CC(O)(C3)C1)C2.CCC(C)(C)C(=O)OC1CCOC1=O.CCC1(OC(=O)C(C)(C)CC)CCCCCCC1.CCOC(=O)COC(=O)C(C)(C)CC.O=C(O)c1ccccc1[O-].c1ccc([S+](c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/C18H15S.C16H26O3.C16H30O2.C14H26O2.C10H16O4.C10H18O4.C7H6O3/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-4-14(2,3)13(17)19-16-8-11-5-12(9-16)7-15(18,6-11)10-16;1-5-15(3,4)14(17)18-16(6-2)12-10-8-7-9-11-13-16;1-6-13(4,5)12(15)16-14(11(2)3)9-7-8-10-14;1-4-10(2,3)9(12)14-7-5-6-13-8(7)11;1-5-10(3,4)9(12)14-7-8(11)13-6-2;8-6-4-2-1-3-5(6)7(9)10/h1-15H;11-12,18H,4-10H2,1-3H3;5-13H2,1-4H3;11H,6-10H2,1-5H3;7H,4-6H2,1-3H3;5-7H2,1-4H3;1-4,8H,(H,9,10)/q+1;;;;;;/p-1
• InChIKey: JETMFNKXOQGFDE-UHFFFAOYSA-M
• XLogP: 19.89
• TPSA: 264.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 17
• Rotatable Bonds: 23
• Heavy Atoms: 110
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1550.14
LogP ≤ 5	19.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-carboxyphenolate;(2-ethoxy-2-oxoethyl) 2,2-dimethylbutanoate;(1-ethylcyclooctyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate;(1-propan-2-ylcyclopentyl) 2,2-dimethylbutanoate;triphenylsulfanium?

The IUPAC name of 2-carboxyphenolate;(2-ethoxy-2-oxoethyl) 2,2-dimethylbutanoate;(1-ethylcyclooctyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate;(1-propan-2-ylcyclopentyl) 2,2-dimethylbutanoate;triphenylsulfanium (CID 158895343) is 2-carboxyphenolate;(2-ethoxy-2-oxoethyl) 2,2-dimethylbutanoate;(1-ethylcyclooctyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate;(1-propan-2-ylcyclopentyl) 2,2-dimethylbutanoate;triphenylsulfanium.

What is the SMILES notation for 2-carboxyphenolate;(2-ethoxy-2-oxoethyl) 2,2-dimethylbutanoate;(1-ethylcyclooctyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate;(1-propan-2-ylcyclopentyl) 2,2-dimethylbutanoate;triphenylsulfanium?

The canonical SMILES for 2-carboxyphenolate;(2-ethoxy-2-oxoethyl) 2,2-dimethylbutanoate;(1-ethylcyclooctyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate;(1-propan-2-ylcyclopentyl) 2,2-dimethylbutanoate;triphenylsulfanium is CCC(C)(C)C(=O)OC1(C(C)C)CCCC1.CCC(C)(C)C(=O)OC12CC3CC(CC(O)(C3)C1)C2.CCC(C)(C)C(=O)OC1CCOC1=O.CCC1(OC(=O)C(C)(C)CC)CCCCCCC1.CCOC(=O)COC(=O)C(C)(C)CC.O=C(O)c1ccccc1[O-].c1ccc([S+](c2ccccc2)c2ccccc2)cc1.

What is the InChIKey of 2-carboxyphenolate;(2-ethoxy-2-oxoethyl) 2,2-dimethylbutanoate;(1-ethylcyclooctyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate;(1-propan-2-ylcyclopentyl) 2,2-dimethylbutanoate;triphenylsulfanium?

The InChIKey is JETMFNKXOQGFDE-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H15S.C16H26O3.C16H30O2.C14H26O2.C10H16O4.C10H18O4.C7H6O3/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-4-14(2,3)13(17)19-16-8-11-5-12(9-16)7-15(18,6-11)10-16;1-5-15(3,4)14(17)18-16(6-2)12-10-8-7-9-11-13-16;1-6-13(4,5)12(15)16-14(11(2)3)9-7-8-10-14;1-4-10(2,3)9(12)14-7-5-6-13-8(7)11;1-5-10(3,4)9(12)14-7-8(11)13-6-2;8-6-4-2-1-3-5(6)7(9)10/h1-15H;11-12,18H,4-10H2,1-3H3;5-13H2,1-4H3;11H,6-10H2,1-5H3;7H,4-6H2,1-3H3;5-7H2,1-4H3;1-4,8H,(H,9,10)/q+1;;;;;;/p-1.

What are the key properties of 2-carboxyphenolate;(2-ethoxy-2-oxoethyl) 2,2-dimethylbutanoate;(1-ethylcyclooctyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate;(1-propan-2-ylcyclopentyl) 2,2-dimethylbutanoate;triphenylsulfanium?

2-carboxyphenolate;(2-ethoxy-2-oxoethyl) 2,2-dimethylbutanoate;(1-ethylcyclooctyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate;(1-propan-2-ylcyclopentyl) 2,2-dimethylbutanoate;triphenylsulfanium has a molecular weight of 1550.14 g/mol, XLogP of 19.89, 23 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 2-carboxyphenolate;(2-ethoxy-2-oxoethyl) 2,2-dimethylbutanoate;(1-ethylcyclooctyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate;(1-propan-2-ylcyclopentyl) 2,2-dimethylbutanoate;triphenylsulfanium is sourced from PubChem (CID 158895343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).