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

C23H19ClO6S — CID 70493537

IUPAC[4-[4-[(3-chlorophenyl)methylsulfanyl]phenyl]-6-hydroxy-3-oxo-4,7-dihydro-1H-2-benzofuran-5-yl] methyl carbonate
SMILESCOC(=O)OC1=C(O)CC2=C(C(=O)OC2)C1c1ccc(SCc2cccc(Cl)c2)cc1
InChIInChI=1S/C23H19ClO6S/c1-28-23(27)30-21-18(25)10-15-11-29-22(26)20(15)19(21)14-5-7-17(8-6-14)31-12-13-3-2-4-16(24)9-13/h2-9,19,25H,10-12H2,1H3
InChIKeyFSJKFXOERKAROG-UHFFFAOYSA-N
MW458.92 g/mol
LogP5.53
Rot. Bonds5

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

[4-[4-[(3-chlorophenyl)methylsulfanyl]phenyl]-6-hydroxy-3-oxo-4,7-dihydro-1H-2-benzofuran-5-yl] methyl carbonate (PubChem CID 70493537) has the molecular formula C23H19ClO6S and a molecular weight of 458.92 g/mol. Its IUPAC name is [4-[4-[(3-chlorophenyl)methylsulfanyl]phenyl]-6-hydroxy-3-oxo-4,7-dihydro-1H-2-benzofuran-5-yl] methyl carbonate.

Molecular Properties

Compound Name[4-[4-[(3-chlorophenyl)methylsulfanyl]phenyl]-6-hydroxy-3-oxo-4,7-dihydro-1H-2-benzofuran-5-yl] methyl carbonate
PubChem CID70493537
Molecular FormulaC23H19ClO6S
Molecular Weight458.92 g/mol
Exact Mass458.06
IUPAC Name[4-[4-[(3-chlorophenyl)methylsulfanyl]phenyl]-6-hydroxy-3-oxo-4,7-dihydro-1H-2-benzofuran-5-yl] methyl carbonate
SMILESCOC(=O)OC1=C(O)CC2=C(C(=O)OC2)C1c1ccc(SCc2cccc(Cl)c2)cc1
InChIInChI=1S/C23H19ClO6S/c1-28-23(27)30-21-18(25)10-15-11-29-22(26)20(15)19(21)14-5-7-17(8-6-14)31-12-13-3-2-4-16(24)9-13/h2-9,19,25H,10-12H2,1H3
InChIKeyFSJKFXOERKAROG-UHFFFAOYSA-N
XLogP5.53
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.92
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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] methyl carbonate?
The IUPAC name of [4-[4-[(3-chlorophenyl)methylsulfanyl]phenyl]-6-hydroxy-3-oxo-4,7-dihydro-1H-2-benzofuran-5-yl] methyl carbonate (CID 70493537) is [4-[4-[(3-chlorophenyl)methylsulfanyl]phenyl]-6-hydroxy-3-oxo-4,7-dihydro-1H-2-benzofuran-5-yl] methyl 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] methyl carbonate?
The canonical SMILES for [4-[4-[(3-chlorophenyl)methylsulfanyl]phenyl]-6-hydroxy-3-oxo-4,7-dihydro-1H-2-benzofuran-5-yl] methyl carbonate is COC(=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] methyl carbonate?
The InChIKey is FSJKFXOERKAROG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClO6S/c1-28-23(27)30-21-18(25)10-15-11-29-22(26)20(15)19(21)14-5-7-17(8-6-14)31-12-13-3-2-4-16(24)9-13/h2-9,19,25H,10-12H2,1H3.
What are the key properties of [4-[4-[(3-chlorophenyl)methylsulfanyl]phenyl]-6-hydroxy-3-oxo-4,7-dihydro-1H-2-benzofuran-5-yl] methyl carbonate?
[4-[4-[(3-chlorophenyl)methylsulfanyl]phenyl]-6-hydroxy-3-oxo-4,7-dihydro-1H-2-benzofuran-5-yl] methyl carbonate has a molecular weight of 458.92 g/mol, XLogP of 5.53, 5 rotatable bonds, 1 hydrogen bond donors, and 7 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] methyl carbonate is sourced from PubChem (CID 70493537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).