benzyl 2-[1,4-dioxo-3-(2-oxo-2-phenylmethoxyethyl)sulfanylnaphthalen-2-yl]sulfanylacetate

C28H22O6S2 — CID 44579619

IUPACbenzyl 2-[1,4-dioxo-3-(2-oxo-2-phenylmethoxyethyl)sulfanylnaphthalen-2-yl]sulfanylacetate
SMILESO=C(CSC1=C(SCC(=O)OCc2ccccc2)C(=O)c2ccccc2C1=O)OCc1ccccc1
InChIInChI=1S/C28H22O6S2/c29-23(33-15-19-9-3-1-4-10-19)17-35-27-25(31)21-13-7-8-14-22(21)26(32)28(27)36-18-24(30)34-16-20-11-5-2-6-12-20/h1-14H,15-18H2
InChIKeyXFRKUIZHPLHNOL-UHFFFAOYSA-N
MW518.61 g/mol
LogP5.23
Rot. Bonds10

About benzyl 2-[1,4-dioxo-3-(2-oxo-2-phenylmethoxyethyl)sulfanylnaphthalen-2-yl]sulfanylacetate

benzyl 2-[1,4-dioxo-3-(2-oxo-2-phenylmethoxyethyl)sulfanylnaphthalen-2-yl]sulfanylacetate (PubChem CID 44579619) has the molecular formula C28H22O6S2 and a molecular weight of 518.61 g/mol. Its IUPAC name is benzyl 2-[1,4-dioxo-3-(2-oxo-2-phenylmethoxyethyl)sulfanylnaphthalen-2-yl]sulfanylacetate.

Molecular Properties

Compound Namebenzyl 2-[1,4-dioxo-3-(2-oxo-2-phenylmethoxyethyl)sulfanylnaphthalen-2-yl]sulfanylacetate
PubChem CID44579619
Molecular FormulaC28H22O6S2
Molecular Weight518.61 g/mol
Exact Mass518.09
IUPAC Namebenzyl 2-[1,4-dioxo-3-(2-oxo-2-phenylmethoxyethyl)sulfanylnaphthalen-2-yl]sulfanylacetate
SMILESO=C(CSC1=C(SCC(=O)OCc2ccccc2)C(=O)c2ccccc2C1=O)OCc1ccccc1
InChIInChI=1S/C28H22O6S2/c29-23(33-15-19-9-3-1-4-10-19)17-35-27-25(31)21-13-7-8-14-22(21)26(32)28(27)36-18-24(30)34-16-20-11-5-2-6-12-20/h1-14H,15-18H2
InChIKeyXFRKUIZHPLHNOL-UHFFFAOYSA-N
XLogP5.23
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.61
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzyl 2-[1,4-dioxo-3-(2-oxo-2-phenylmethoxyethyl)sulfanylnaphthalen-2-yl]sulfanylacetate?
The IUPAC name of benzyl 2-[1,4-dioxo-3-(2-oxo-2-phenylmethoxyethyl)sulfanylnaphthalen-2-yl]sulfanylacetate (CID 44579619) is benzyl 2-[1,4-dioxo-3-(2-oxo-2-phenylmethoxyethyl)sulfanylnaphthalen-2-yl]sulfanylacetate.
What is the SMILES notation for benzyl 2-[1,4-dioxo-3-(2-oxo-2-phenylmethoxyethyl)sulfanylnaphthalen-2-yl]sulfanylacetate?
The canonical SMILES for benzyl 2-[1,4-dioxo-3-(2-oxo-2-phenylmethoxyethyl)sulfanylnaphthalen-2-yl]sulfanylacetate is O=C(CSC1=C(SCC(=O)OCc2ccccc2)C(=O)c2ccccc2C1=O)OCc1ccccc1.
What is the InChIKey of benzyl 2-[1,4-dioxo-3-(2-oxo-2-phenylmethoxyethyl)sulfanylnaphthalen-2-yl]sulfanylacetate?
The InChIKey is XFRKUIZHPLHNOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22O6S2/c29-23(33-15-19-9-3-1-4-10-19)17-35-27-25(31)21-13-7-8-14-22(21)26(32)28(27)36-18-24(30)34-16-20-11-5-2-6-12-20/h1-14H,15-18H2.
What are the key properties of benzyl 2-[1,4-dioxo-3-(2-oxo-2-phenylmethoxyethyl)sulfanylnaphthalen-2-yl]sulfanylacetate?
benzyl 2-[1,4-dioxo-3-(2-oxo-2-phenylmethoxyethyl)sulfanylnaphthalen-2-yl]sulfanylacetate has a molecular weight of 518.61 g/mol, XLogP of 5.23, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[1,4-dioxo-3-(2-oxo-2-phenylmethoxyethyl)sulfanylnaphthalen-2-yl]sulfanylacetate is sourced from PubChem (CID 44579619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).