2-[2-(2-carboxylatobenzoyl)oxy-1,1,1,3,3,3-hexafluoropropan-2-yl]oxycarbonylbenzoate

C19H8F6O8-2 — CID 154071132

IUPAC2-[2-(2-carboxylatobenzoyl)oxy-1,1,1,3,3,3-hexafluoropropan-2-yl]oxycarbonylbenzoate
SMILESO=C([O-])c1ccccc1C(=O)OC(OC(=O)c1ccccc1C(=O)[O-])(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C19H10F6O8/c20-18(21,22)17(19(23,24)25,32-15(30)11-7-3-1-5-9(11)13(26)27)33-16(31)12-8-4-2-6-10(12)14(28)29/h1-8H,(H,26,27)(H,28,29)/p-2
InChIKeyYUFYOHFWUVGWQR-UHFFFAOYSA-L
MW478.25 g/mol
LogP1.25
Rot. Bonds6

About 2-[2-(2-carboxylatobenzoyl)oxy-1,1,1,3,3,3-hexafluoropropan-2-yl]oxycarbonylbenzoate

2-[2-(2-carboxylatobenzoyl)oxy-1,1,1,3,3,3-hexafluoropropan-2-yl]oxycarbonylbenzoate (PubChem CID 154071132) has the molecular formula C19H8F6O8-2 and a molecular weight of 478.25 g/mol. Its IUPAC name is 2-[2-(2-carboxylatobenzoyl)oxy-1,1,1,3,3,3-hexafluoropropan-2-yl]oxycarbonylbenzoate.

Molecular Properties

Compound Name2-[2-(2-carboxylatobenzoyl)oxy-1,1,1,3,3,3-hexafluoropropan-2-yl]oxycarbonylbenzoate
PubChem CID154071132
Molecular FormulaC19H8F6O8-2
Molecular Weight478.25 g/mol
Exact Mass478.01
IUPAC Name2-[2-(2-carboxylatobenzoyl)oxy-1,1,1,3,3,3-hexafluoropropan-2-yl]oxycarbonylbenzoate
SMILESO=C([O-])c1ccccc1C(=O)OC(OC(=O)c1ccccc1C(=O)[O-])(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C19H10F6O8/c20-18(21,22)17(19(23,24)25,32-15(30)11-7-3-1-5-9(11)13(26)27)33-16(31)12-8-4-2-6-10(12)14(28)29/h1-8H,(H,26,27)(H,28,29)/p-2
InChIKeyYUFYOHFWUVGWQR-UHFFFAOYSA-L
XLogP1.25
TPSA132.86 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.25
LogP ≤ 51.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-carboxylatobenzoyl)oxy-1,1,1,3,3,3-hexafluoropropan-2-yl]oxycarbonylbenzoate?
The IUPAC name of 2-[2-(2-carboxylatobenzoyl)oxy-1,1,1,3,3,3-hexafluoropropan-2-yl]oxycarbonylbenzoate (CID 154071132) is 2-[2-(2-carboxylatobenzoyl)oxy-1,1,1,3,3,3-hexafluoropropan-2-yl]oxycarbonylbenzoate.
What is the SMILES notation for 2-[2-(2-carboxylatobenzoyl)oxy-1,1,1,3,3,3-hexafluoropropan-2-yl]oxycarbonylbenzoate?
The canonical SMILES for 2-[2-(2-carboxylatobenzoyl)oxy-1,1,1,3,3,3-hexafluoropropan-2-yl]oxycarbonylbenzoate is O=C([O-])c1ccccc1C(=O)OC(OC(=O)c1ccccc1C(=O)[O-])(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 2-[2-(2-carboxylatobenzoyl)oxy-1,1,1,3,3,3-hexafluoropropan-2-yl]oxycarbonylbenzoate?
The InChIKey is YUFYOHFWUVGWQR-UHFFFAOYSA-L. The full InChI is InChI=1S/C19H10F6O8/c20-18(21,22)17(19(23,24)25,32-15(30)11-7-3-1-5-9(11)13(26)27)33-16(31)12-8-4-2-6-10(12)14(28)29/h1-8H,(H,26,27)(H,28,29)/p-2.
What are the key properties of 2-[2-(2-carboxylatobenzoyl)oxy-1,1,1,3,3,3-hexafluoropropan-2-yl]oxycarbonylbenzoate?
2-[2-(2-carboxylatobenzoyl)oxy-1,1,1,3,3,3-hexafluoropropan-2-yl]oxycarbonylbenzoate has a molecular weight of 478.25 g/mol, XLogP of 1.25, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-carboxylatobenzoyl)oxy-1,1,1,3,3,3-hexafluoropropan-2-yl]oxycarbonylbenzoate is sourced from PubChem (CID 154071132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).