4-bromo-3-[(4-bromo-5-oxo-2-phenoxy-2H-furan-3-yl)sulfanyl]-2-phenoxy-2H-furan-5-one

C20H12Br2O6S — CID 166453788

IUPAC4-bromo-3-[(4-bromo-5-oxo-2-phenoxy-2H-furan-3-yl)sulfanyl]-2-phenoxy-2H-furan-5-one
SMILESO=C1OC(Oc2ccccc2)C(SC2=C(Br)C(=O)OC2Oc2ccccc2)=C1Br
InChIInChI=1S/C20H12Br2O6S/c21-13-15(19(27-17(13)23)25-11-7-3-1-4-8-11)29-16-14(22)18(24)28-20(16)26-12-9-5-2-6-10-12/h1-10,19-20H
InChIKeyRHBCEZSHGOLNSH-UHFFFAOYSA-N
MW540.19 g/mol
LogP4.86
Rot. Bonds6

About 4-bromo-3-[(4-bromo-5-oxo-2-phenoxy-2H-furan-3-yl)sulfanyl]-2-phenoxy-2H-furan-5-one

4-bromo-3-[(4-bromo-5-oxo-2-phenoxy-2H-furan-3-yl)sulfanyl]-2-phenoxy-2H-furan-5-one (PubChem CID 166453788) has the molecular formula C20H12Br2O6S and a molecular weight of 540.19 g/mol. Its IUPAC name is 4-bromo-3-[(4-bromo-5-oxo-2-phenoxy-2H-furan-3-yl)sulfanyl]-2-phenoxy-2H-furan-5-one.

Molecular Properties

Compound Name4-bromo-3-[(4-bromo-5-oxo-2-phenoxy-2H-furan-3-yl)sulfanyl]-2-phenoxy-2H-furan-5-one
PubChem CID166453788
Molecular FormulaC20H12Br2O6S
Molecular Weight540.19 g/mol
Exact Mass537.87
IUPAC Name4-bromo-3-[(4-bromo-5-oxo-2-phenoxy-2H-furan-3-yl)sulfanyl]-2-phenoxy-2H-furan-5-one
SMILESO=C1OC(Oc2ccccc2)C(SC2=C(Br)C(=O)OC2Oc2ccccc2)=C1Br
InChIInChI=1S/C20H12Br2O6S/c21-13-15(19(27-17(13)23)25-11-7-3-1-4-8-11)29-16-14(22)18(24)28-20(16)26-12-9-5-2-6-10-12/h1-10,19-20H
InChIKeyRHBCEZSHGOLNSH-UHFFFAOYSA-N
XLogP4.86
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.19
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-[(4-bromo-5-oxo-2-phenoxy-2H-furan-3-yl)sulfanyl]-2-phenoxy-2H-furan-5-one?
The IUPAC name of 4-bromo-3-[(4-bromo-5-oxo-2-phenoxy-2H-furan-3-yl)sulfanyl]-2-phenoxy-2H-furan-5-one (CID 166453788) is 4-bromo-3-[(4-bromo-5-oxo-2-phenoxy-2H-furan-3-yl)sulfanyl]-2-phenoxy-2H-furan-5-one.
What is the SMILES notation for 4-bromo-3-[(4-bromo-5-oxo-2-phenoxy-2H-furan-3-yl)sulfanyl]-2-phenoxy-2H-furan-5-one?
The canonical SMILES for 4-bromo-3-[(4-bromo-5-oxo-2-phenoxy-2H-furan-3-yl)sulfanyl]-2-phenoxy-2H-furan-5-one is O=C1OC(Oc2ccccc2)C(SC2=C(Br)C(=O)OC2Oc2ccccc2)=C1Br.
What is the InChIKey of 4-bromo-3-[(4-bromo-5-oxo-2-phenoxy-2H-furan-3-yl)sulfanyl]-2-phenoxy-2H-furan-5-one?
The InChIKey is RHBCEZSHGOLNSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12Br2O6S/c21-13-15(19(27-17(13)23)25-11-7-3-1-4-8-11)29-16-14(22)18(24)28-20(16)26-12-9-5-2-6-10-12/h1-10,19-20H.
What are the key properties of 4-bromo-3-[(4-bromo-5-oxo-2-phenoxy-2H-furan-3-yl)sulfanyl]-2-phenoxy-2H-furan-5-one?
4-bromo-3-[(4-bromo-5-oxo-2-phenoxy-2H-furan-3-yl)sulfanyl]-2-phenoxy-2H-furan-5-one has a molecular weight of 540.19 g/mol, XLogP of 4.86, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-[(4-bromo-5-oxo-2-phenoxy-2H-furan-3-yl)sulfanyl]-2-phenoxy-2H-furan-5-one is sourced from PubChem (CID 166453788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).