methyl 4-(2-phenylphenoxy)sulfonylbenzoate

C20H16O5S — CID 26526975

IUPACmethyl 4-(2-phenylphenoxy)sulfonylbenzoate
SMILESCOC(=O)c1ccc(S(=O)(=O)Oc2ccccc2-c2ccccc2)cc1
InChIInChI=1S/C20H16O5S/c1-24-20(21)16-11-13-17(14-12-16)26(22,23)25-19-10-6-5-9-18(19)15-7-3-2-4-8-15/h2-14H,1H3
InChIKeyTUZXXERGXIOUMP-UHFFFAOYSA-N
MW368.41 g/mol
LogP3.91
Rot. Bonds5

About methyl 4-(2-phenylphenoxy)sulfonylbenzoate

methyl 4-(2-phenylphenoxy)sulfonylbenzoate (PubChem CID 26526975) has the molecular formula C20H16O5S and a molecular weight of 368.41 g/mol. Its IUPAC name is methyl 4-(2-phenylphenoxy)sulfonylbenzoate.

Molecular Properties

Compound Namemethyl 4-(2-phenylphenoxy)sulfonylbenzoate
PubChem CID26526975
Molecular FormulaC20H16O5S
Molecular Weight368.41 g/mol
Exact Mass368.07
IUPAC Namemethyl 4-(2-phenylphenoxy)sulfonylbenzoate
SMILESCOC(=O)c1ccc(S(=O)(=O)Oc2ccccc2-c2ccccc2)cc1
InChIInChI=1S/C20H16O5S/c1-24-20(21)16-11-13-17(14-12-16)26(22,23)25-19-10-6-5-9-18(19)15-7-3-2-4-8-15/h2-14H,1H3
InChIKeyTUZXXERGXIOUMP-UHFFFAOYSA-N
XLogP3.91
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.41
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(2-phenylphenoxy)sulfonylbenzoate?
The IUPAC name of methyl 4-(2-phenylphenoxy)sulfonylbenzoate (CID 26526975) is methyl 4-(2-phenylphenoxy)sulfonylbenzoate.
What is the SMILES notation for methyl 4-(2-phenylphenoxy)sulfonylbenzoate?
The canonical SMILES for methyl 4-(2-phenylphenoxy)sulfonylbenzoate is COC(=O)c1ccc(S(=O)(=O)Oc2ccccc2-c2ccccc2)cc1.
What is the InChIKey of methyl 4-(2-phenylphenoxy)sulfonylbenzoate?
The InChIKey is TUZXXERGXIOUMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16O5S/c1-24-20(21)16-11-13-17(14-12-16)26(22,23)25-19-10-6-5-9-18(19)15-7-3-2-4-8-15/h2-14H,1H3.
What are the key properties of methyl 4-(2-phenylphenoxy)sulfonylbenzoate?
methyl 4-(2-phenylphenoxy)sulfonylbenzoate has a molecular weight of 368.41 g/mol, XLogP of 3.91, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2-phenylphenoxy)sulfonylbenzoate is sourced from PubChem (CID 26526975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).