methyl 2-(2-hydroxy-6-oxo-4-phenylcyclohexen-1-yl)sulfanylbenzoate

C20H18O4S — CID 118708883

IUPACmethyl 2-(2-hydroxy-6-oxo-4-phenylcyclohexen-1-yl)sulfanylbenzoate
SMILESCOC(=O)c1ccccc1SC1=C(O)CC(c2ccccc2)CC1=O
InChIInChI=1S/C20H18O4S/c1-24-20(23)15-9-5-6-10-18(15)25-19-16(21)11-14(12-17(19)22)13-7-3-2-4-8-13/h2-10,14,21H,11-12H2,1H3
InChIKeyMFXCGRIYZCJUBA-UHFFFAOYSA-N
MW354.43 g/mol
LogP4.48
Rot. Bonds4

About methyl 2-(2-hydroxy-6-oxo-4-phenylcyclohexen-1-yl)sulfanylbenzoate

methyl 2-(2-hydroxy-6-oxo-4-phenylcyclohexen-1-yl)sulfanylbenzoate (PubChem CID 118708883) has the molecular formula C20H18O4S and a molecular weight of 354.43 g/mol. Its IUPAC name is methyl 2-(2-hydroxy-6-oxo-4-phenylcyclohexen-1-yl)sulfanylbenzoate.

Molecular Properties

Compound Namemethyl 2-(2-hydroxy-6-oxo-4-phenylcyclohexen-1-yl)sulfanylbenzoate
PubChem CID118708883
Molecular FormulaC20H18O4S
Molecular Weight354.43 g/mol
Exact Mass354.09
IUPAC Namemethyl 2-(2-hydroxy-6-oxo-4-phenylcyclohexen-1-yl)sulfanylbenzoate
SMILESCOC(=O)c1ccccc1SC1=C(O)CC(c2ccccc2)CC1=O
InChIInChI=1S/C20H18O4S/c1-24-20(23)15-9-5-6-10-18(15)25-19-16(21)11-14(12-17(19)22)13-7-3-2-4-8-13/h2-10,14,21H,11-12H2,1H3
InChIKeyMFXCGRIYZCJUBA-UHFFFAOYSA-N
XLogP4.48
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.43
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-hydroxy-6-oxo-4-phenylcyclohexen-1-yl)sulfanylbenzoate?
The IUPAC name of methyl 2-(2-hydroxy-6-oxo-4-phenylcyclohexen-1-yl)sulfanylbenzoate (CID 118708883) is methyl 2-(2-hydroxy-6-oxo-4-phenylcyclohexen-1-yl)sulfanylbenzoate.
What is the SMILES notation for methyl 2-(2-hydroxy-6-oxo-4-phenylcyclohexen-1-yl)sulfanylbenzoate?
The canonical SMILES for methyl 2-(2-hydroxy-6-oxo-4-phenylcyclohexen-1-yl)sulfanylbenzoate is COC(=O)c1ccccc1SC1=C(O)CC(c2ccccc2)CC1=O.
What is the InChIKey of methyl 2-(2-hydroxy-6-oxo-4-phenylcyclohexen-1-yl)sulfanylbenzoate?
The InChIKey is MFXCGRIYZCJUBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18O4S/c1-24-20(23)15-9-5-6-10-18(15)25-19-16(21)11-14(12-17(19)22)13-7-3-2-4-8-13/h2-10,14,21H,11-12H2,1H3.
What are the key properties of methyl 2-(2-hydroxy-6-oxo-4-phenylcyclohexen-1-yl)sulfanylbenzoate?
methyl 2-(2-hydroxy-6-oxo-4-phenylcyclohexen-1-yl)sulfanylbenzoate has a molecular weight of 354.43 g/mol, XLogP of 4.48, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-hydroxy-6-oxo-4-phenylcyclohexen-1-yl)sulfanylbenzoate is sourced from PubChem (CID 118708883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).