5-(hydroxymethyl)-3-(4-phenylphenyl)-1,3-oxazolidin-2-one;4-methylbenzenesulfonic acid

C23H23NO6S — CID 19788088

IUPAC5-(hydroxymethyl)-3-(4-phenylphenyl)-1,3-oxazolidin-2-one;4-methylbenzenesulfonic acid
SMILESCc1ccc(S(=O)(=O)O)cc1.O=C1OC(CO)CN1c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C16H15NO3.C7H8O3S/c18-11-15-10-17(16(19)20-15)14-8-6-13(7-9-14)12-4-2-1-3-5-12;1-6-2-4-7(5-3-6)11(8,9)10/h1-9,15,18H,10-11H2;2-5H,1H3,(H,8,9,10)
InChIKeyFFMLSFKJPDBELZ-UHFFFAOYSA-N
MW441.51 g/mol
LogP3.91
Rot. Bonds4

About 5-(hydroxymethyl)-3-(4-phenylphenyl)-1,3-oxazolidin-2-one;4-methylbenzenesulfonic acid

5-(hydroxymethyl)-3-(4-phenylphenyl)-1,3-oxazolidin-2-one;4-methylbenzenesulfonic acid (PubChem CID 19788088) has the molecular formula C23H23NO6S and a molecular weight of 441.51 g/mol. Its IUPAC name is 5-(hydroxymethyl)-3-(4-phenylphenyl)-1,3-oxazolidin-2-one;4-methylbenzenesulfonic acid.

Molecular Properties

Compound Name5-(hydroxymethyl)-3-(4-phenylphenyl)-1,3-oxazolidin-2-one;4-methylbenzenesulfonic acid
PubChem CID19788088
Molecular FormulaC23H23NO6S
Molecular Weight441.51 g/mol
Exact Mass441.12
IUPAC Name5-(hydroxymethyl)-3-(4-phenylphenyl)-1,3-oxazolidin-2-one;4-methylbenzenesulfonic acid
SMILESCc1ccc(S(=O)(=O)O)cc1.O=C1OC(CO)CN1c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C16H15NO3.C7H8O3S/c18-11-15-10-17(16(19)20-15)14-8-6-13(7-9-14)12-4-2-1-3-5-12;1-6-2-4-7(5-3-6)11(8,9)10/h1-9,15,18H,10-11H2;2-5H,1H3,(H,8,9,10)
InChIKeyFFMLSFKJPDBELZ-UHFFFAOYSA-N
XLogP3.91
TPSA104.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.51
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(hydroxymethyl)-3-(4-phenylphenyl)-1,3-oxazolidin-2-one;4-methylbenzenesulfonic acid?
The IUPAC name of 5-(hydroxymethyl)-3-(4-phenylphenyl)-1,3-oxazolidin-2-one;4-methylbenzenesulfonic acid (CID 19788088) is 5-(hydroxymethyl)-3-(4-phenylphenyl)-1,3-oxazolidin-2-one;4-methylbenzenesulfonic acid.
What is the SMILES notation for 5-(hydroxymethyl)-3-(4-phenylphenyl)-1,3-oxazolidin-2-one;4-methylbenzenesulfonic acid?
The canonical SMILES for 5-(hydroxymethyl)-3-(4-phenylphenyl)-1,3-oxazolidin-2-one;4-methylbenzenesulfonic acid is Cc1ccc(S(=O)(=O)O)cc1.O=C1OC(CO)CN1c1ccc(-c2ccccc2)cc1.
What is the InChIKey of 5-(hydroxymethyl)-3-(4-phenylphenyl)-1,3-oxazolidin-2-one;4-methylbenzenesulfonic acid?
The InChIKey is FFMLSFKJPDBELZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO3.C7H8O3S/c18-11-15-10-17(16(19)20-15)14-8-6-13(7-9-14)12-4-2-1-3-5-12;1-6-2-4-7(5-3-6)11(8,9)10/h1-9,15,18H,10-11H2;2-5H,1H3,(H,8,9,10).
What are the key properties of 5-(hydroxymethyl)-3-(4-phenylphenyl)-1,3-oxazolidin-2-one;4-methylbenzenesulfonic acid?
5-(hydroxymethyl)-3-(4-phenylphenyl)-1,3-oxazolidin-2-one;4-methylbenzenesulfonic acid has a molecular weight of 441.51 g/mol, XLogP of 3.91, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(hydroxymethyl)-3-(4-phenylphenyl)-1,3-oxazolidin-2-one;4-methylbenzenesulfonic acid is sourced from PubChem (CID 19788088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).