ethyl 3-naphthalen-2-ylsulfanyl-2-(naphthalen-2-ylsulfanylmethyl)-4,5-dioxooxolane-2-carboxylate

C28H22O5S2 — CID 11547869

IUPACethyl 3-naphthalen-2-ylsulfanyl-2-(naphthalen-2-ylsulfanylmethyl)-4,5-dioxooxolane-2-carboxylate
SMILESCCOC(=O)C1(CSc2ccc3ccccc3c2)OC(=O)C(=O)C1Sc1ccc2ccccc2c1
InChIInChI=1S/C28H22O5S2/c1-2-32-27(31)28(17-34-22-13-11-18-7-3-5-9-20(18)15-22)25(24(29)26(30)33-28)35-23-14-12-19-8-4-6-10-21(19)16-23/h3-16,25H,2,17H2,1H3
InChIKeyFETHCOYFAHDZIY-UHFFFAOYSA-N
MW502.61 g/mol
LogP5.67
Rot. Bonds7

About ethyl 3-naphthalen-2-ylsulfanyl-2-(naphthalen-2-ylsulfanylmethyl)-4,5-dioxooxolane-2-carboxylate

ethyl 3-naphthalen-2-ylsulfanyl-2-(naphthalen-2-ylsulfanylmethyl)-4,5-dioxooxolane-2-carboxylate (PubChem CID 11547869) has the molecular formula C28H22O5S2 and a molecular weight of 502.61 g/mol. Its IUPAC name is ethyl 3-naphthalen-2-ylsulfanyl-2-(naphthalen-2-ylsulfanylmethyl)-4,5-dioxooxolane-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-naphthalen-2-ylsulfanyl-2-(naphthalen-2-ylsulfanylmethyl)-4,5-dioxooxolane-2-carboxylate
PubChem CID11547869
Molecular FormulaC28H22O5S2
Molecular Weight502.61 g/mol
Exact Mass502.09
IUPAC Nameethyl 3-naphthalen-2-ylsulfanyl-2-(naphthalen-2-ylsulfanylmethyl)-4,5-dioxooxolane-2-carboxylate
SMILESCCOC(=O)C1(CSc2ccc3ccccc3c2)OC(=O)C(=O)C1Sc1ccc2ccccc2c1
InChIInChI=1S/C28H22O5S2/c1-2-32-27(31)28(17-34-22-13-11-18-7-3-5-9-20(18)15-22)25(24(29)26(30)33-28)35-23-14-12-19-8-4-6-10-21(19)16-23/h3-16,25H,2,17H2,1H3
InChIKeyFETHCOYFAHDZIY-UHFFFAOYSA-N
XLogP5.67
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.61
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-naphthalen-2-ylsulfanyl-2-(naphthalen-2-ylsulfanylmethyl)-4,5-dioxooxolane-2-carboxylate?
The IUPAC name of ethyl 3-naphthalen-2-ylsulfanyl-2-(naphthalen-2-ylsulfanylmethyl)-4,5-dioxooxolane-2-carboxylate (CID 11547869) is ethyl 3-naphthalen-2-ylsulfanyl-2-(naphthalen-2-ylsulfanylmethyl)-4,5-dioxooxolane-2-carboxylate.
What is the SMILES notation for ethyl 3-naphthalen-2-ylsulfanyl-2-(naphthalen-2-ylsulfanylmethyl)-4,5-dioxooxolane-2-carboxylate?
The canonical SMILES for ethyl 3-naphthalen-2-ylsulfanyl-2-(naphthalen-2-ylsulfanylmethyl)-4,5-dioxooxolane-2-carboxylate is CCOC(=O)C1(CSc2ccc3ccccc3c2)OC(=O)C(=O)C1Sc1ccc2ccccc2c1.
What is the InChIKey of ethyl 3-naphthalen-2-ylsulfanyl-2-(naphthalen-2-ylsulfanylmethyl)-4,5-dioxooxolane-2-carboxylate?
The InChIKey is FETHCOYFAHDZIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22O5S2/c1-2-32-27(31)28(17-34-22-13-11-18-7-3-5-9-20(18)15-22)25(24(29)26(30)33-28)35-23-14-12-19-8-4-6-10-21(19)16-23/h3-16,25H,2,17H2,1H3.
What are the key properties of ethyl 3-naphthalen-2-ylsulfanyl-2-(naphthalen-2-ylsulfanylmethyl)-4,5-dioxooxolane-2-carboxylate?
ethyl 3-naphthalen-2-ylsulfanyl-2-(naphthalen-2-ylsulfanylmethyl)-4,5-dioxooxolane-2-carboxylate has a molecular weight of 502.61 g/mol, XLogP of 5.67, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-naphthalen-2-ylsulfanyl-2-(naphthalen-2-ylsulfanylmethyl)-4,5-dioxooxolane-2-carboxylate is sourced from PubChem (CID 11547869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).