[4-[4-[(3-chlorophenyl)methylsulfanyl]phenyl]-6-hydroxy-3-oxo-4,7-dihydro-1H-2-benzofuran-5-yl] hydrogen carbonate

C22H17ClO6S — CID 70492099

IUPAC[4-[4-[(3-chlorophenyl)methylsulfanyl]phenyl]-6-hydroxy-3-oxo-4,7-dihydro-1H-2-benzofuran-5-yl] hydrogen carbonate
SMILESO=C(O)OC1=C(O)CC2=C(C(=O)OC2)C1c1ccc(SCc2cccc(Cl)c2)cc1
InChIInChI=1S/C22H17ClO6S/c23-15-3-1-2-12(8-15)11-30-16-6-4-13(5-7-16)18-19-14(10-28-21(19)25)9-17(24)20(18)29-22(26)27/h1-8,18,24H,9-11H2,(H,26,27)
InChIKeyLOCDFCIBGMVTJQ-UHFFFAOYSA-N
MW444.89 g/mol
LogP5.44
Rot. Bonds5

About [4-[4-[(3-chlorophenyl)methylsulfanyl]phenyl]-6-hydroxy-3-oxo-4,7-dihydro-1H-2-benzofuran-5-yl] hydrogen carbonate

[4-[4-[(3-chlorophenyl)methylsulfanyl]phenyl]-6-hydroxy-3-oxo-4,7-dihydro-1H-2-benzofuran-5-yl] hydrogen carbonate (PubChem CID 70492099) has the molecular formula C22H17ClO6S and a molecular weight of 444.89 g/mol. Its IUPAC name is [4-[4-[(3-chlorophenyl)methylsulfanyl]phenyl]-6-hydroxy-3-oxo-4,7-dihydro-1H-2-benzofuran-5-yl] hydrogen carbonate.

Molecular Properties

Compound Name[4-[4-[(3-chlorophenyl)methylsulfanyl]phenyl]-6-hydroxy-3-oxo-4,7-dihydro-1H-2-benzofuran-5-yl] hydrogen carbonate
PubChem CID70492099
Molecular FormulaC22H17ClO6S
Molecular Weight444.89 g/mol
Exact Mass444.04
IUPAC Name[4-[4-[(3-chlorophenyl)methylsulfanyl]phenyl]-6-hydroxy-3-oxo-4,7-dihydro-1H-2-benzofuran-5-yl] hydrogen carbonate
SMILESO=C(O)OC1=C(O)CC2=C(C(=O)OC2)C1c1ccc(SCc2cccc(Cl)c2)cc1
InChIInChI=1S/C22H17ClO6S/c23-15-3-1-2-12(8-15)11-30-16-6-4-13(5-7-16)18-19-14(10-28-21(19)25)9-17(24)20(18)29-22(26)27/h1-8,18,24H,9-11H2,(H,26,27)
InChIKeyLOCDFCIBGMVTJQ-UHFFFAOYSA-N
XLogP5.44
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.89
LogP ≤ 55.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-[4-[(3-chlorophenyl)methylsulfanyl]phenyl]-6-hydroxy-3-oxo-4,7-dihydro-1H-2-benzofuran-5-yl] hydrogen carbonate?
The IUPAC name of [4-[4-[(3-chlorophenyl)methylsulfanyl]phenyl]-6-hydroxy-3-oxo-4,7-dihydro-1H-2-benzofuran-5-yl] hydrogen carbonate (CID 70492099) is [4-[4-[(3-chlorophenyl)methylsulfanyl]phenyl]-6-hydroxy-3-oxo-4,7-dihydro-1H-2-benzofuran-5-yl] hydrogen carbonate.
What is the SMILES notation for [4-[4-[(3-chlorophenyl)methylsulfanyl]phenyl]-6-hydroxy-3-oxo-4,7-dihydro-1H-2-benzofuran-5-yl] hydrogen carbonate?
The canonical SMILES for [4-[4-[(3-chlorophenyl)methylsulfanyl]phenyl]-6-hydroxy-3-oxo-4,7-dihydro-1H-2-benzofuran-5-yl] hydrogen carbonate is O=C(O)OC1=C(O)CC2=C(C(=O)OC2)C1c1ccc(SCc2cccc(Cl)c2)cc1.
What is the InChIKey of [4-[4-[(3-chlorophenyl)methylsulfanyl]phenyl]-6-hydroxy-3-oxo-4,7-dihydro-1H-2-benzofuran-5-yl] hydrogen carbonate?
The InChIKey is LOCDFCIBGMVTJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClO6S/c23-15-3-1-2-12(8-15)11-30-16-6-4-13(5-7-16)18-19-14(10-28-21(19)25)9-17(24)20(18)29-22(26)27/h1-8,18,24H,9-11H2,(H,26,27).
What are the key properties of [4-[4-[(3-chlorophenyl)methylsulfanyl]phenyl]-6-hydroxy-3-oxo-4,7-dihydro-1H-2-benzofuran-5-yl] hydrogen carbonate?
[4-[4-[(3-chlorophenyl)methylsulfanyl]phenyl]-6-hydroxy-3-oxo-4,7-dihydro-1H-2-benzofuran-5-yl] hydrogen carbonate has a molecular weight of 444.89 g/mol, XLogP of 5.44, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[(3-chlorophenyl)methylsulfanyl]phenyl]-6-hydroxy-3-oxo-4,7-dihydro-1H-2-benzofuran-5-yl] hydrogen carbonate is sourced from PubChem (CID 70492099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).