methyl 2-[(4-hydroxy-2-oxo-6-phenylpyran-3-yl)sulfanylmethyl]benzoate

C20H16O5S — CID 54720007

IUPACmethyl 2-[(4-hydroxy-2-oxo-6-phenylpyran-3-yl)sulfanylmethyl]benzoate
SMILESCOC(=O)c1ccccc1CSc1c(O)cc(-c2ccccc2)oc1=O
InChIInChI=1S/C20H16O5S/c1-24-19(22)15-10-6-5-9-14(15)12-26-18-16(21)11-17(25-20(18)23)13-7-3-2-4-8-13/h2-11,21H,12H2,1H3
InChIKeyNFAHMRNMLQFERA-UHFFFAOYSA-N
MW368.41 g/mol
LogP4.09
Rot. Bonds5

About methyl 2-[(4-hydroxy-2-oxo-6-phenylpyran-3-yl)sulfanylmethyl]benzoate

methyl 2-[(4-hydroxy-2-oxo-6-phenylpyran-3-yl)sulfanylmethyl]benzoate (PubChem CID 54720007) has the molecular formula C20H16O5S and a molecular weight of 368.41 g/mol. Its IUPAC name is methyl 2-[(4-hydroxy-2-oxo-6-phenylpyran-3-yl)sulfanylmethyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[(4-hydroxy-2-oxo-6-phenylpyran-3-yl)sulfanylmethyl]benzoate
PubChem CID54720007
Molecular FormulaC20H16O5S
Molecular Weight368.41 g/mol
Exact Mass368.07
IUPAC Namemethyl 2-[(4-hydroxy-2-oxo-6-phenylpyran-3-yl)sulfanylmethyl]benzoate
SMILESCOC(=O)c1ccccc1CSc1c(O)cc(-c2ccccc2)oc1=O
InChIInChI=1S/C20H16O5S/c1-24-19(22)15-10-6-5-9-14(15)12-26-18-16(21)11-17(25-20(18)23)13-7-3-2-4-8-13/h2-11,21H,12H2,1H3
InChIKeyNFAHMRNMLQFERA-UHFFFAOYSA-N
XLogP4.09
TPSA76.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.41
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4-hydroxy-2-oxo-6-phenylpyran-3-yl)sulfanylmethyl]benzoate?
The IUPAC name of methyl 2-[(4-hydroxy-2-oxo-6-phenylpyran-3-yl)sulfanylmethyl]benzoate (CID 54720007) is methyl 2-[(4-hydroxy-2-oxo-6-phenylpyran-3-yl)sulfanylmethyl]benzoate.
What is the SMILES notation for methyl 2-[(4-hydroxy-2-oxo-6-phenylpyran-3-yl)sulfanylmethyl]benzoate?
The canonical SMILES for methyl 2-[(4-hydroxy-2-oxo-6-phenylpyran-3-yl)sulfanylmethyl]benzoate is COC(=O)c1ccccc1CSc1c(O)cc(-c2ccccc2)oc1=O.
What is the InChIKey of methyl 2-[(4-hydroxy-2-oxo-6-phenylpyran-3-yl)sulfanylmethyl]benzoate?
The InChIKey is NFAHMRNMLQFERA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16O5S/c1-24-19(22)15-10-6-5-9-14(15)12-26-18-16(21)11-17(25-20(18)23)13-7-3-2-4-8-13/h2-11,21H,12H2,1H3.
What are the key properties of methyl 2-[(4-hydroxy-2-oxo-6-phenylpyran-3-yl)sulfanylmethyl]benzoate?
methyl 2-[(4-hydroxy-2-oxo-6-phenylpyran-3-yl)sulfanylmethyl]benzoate has a molecular weight of 368.41 g/mol, XLogP of 4.09, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4-hydroxy-2-oxo-6-phenylpyran-3-yl)sulfanylmethyl]benzoate is sourced from PubChem (CID 54720007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).