methyl 3-methoxy-4-(2-phenylphenyl)sulfonyloxybenzoate

C21H18O6S — CID 39977799

IUPACmethyl 3-methoxy-4-(2-phenylphenyl)sulfonyloxybenzoate
SMILESCOC(=O)c1ccc(OS(=O)(=O)c2ccccc2-c2ccccc2)c(OC)c1
InChIInChI=1S/C21H18O6S/c1-25-19-14-16(21(22)26-2)12-13-18(19)27-28(23,24)20-11-7-6-10-17(20)15-8-4-3-5-9-15/h3-14H,1-2H3
InChIKeySGVNESGJPYECJK-UHFFFAOYSA-N
MW398.44 g/mol
LogP3.92
Rot. Bonds6

About methyl 3-methoxy-4-(2-phenylphenyl)sulfonyloxybenzoate

methyl 3-methoxy-4-(2-phenylphenyl)sulfonyloxybenzoate (PubChem CID 39977799) has the molecular formula C21H18O6S and a molecular weight of 398.44 g/mol. Its IUPAC name is methyl 3-methoxy-4-(2-phenylphenyl)sulfonyloxybenzoate.

Molecular Properties

Compound Namemethyl 3-methoxy-4-(2-phenylphenyl)sulfonyloxybenzoate
PubChem CID39977799
Molecular FormulaC21H18O6S
Molecular Weight398.44 g/mol
Exact Mass398.08
IUPAC Namemethyl 3-methoxy-4-(2-phenylphenyl)sulfonyloxybenzoate
SMILESCOC(=O)c1ccc(OS(=O)(=O)c2ccccc2-c2ccccc2)c(OC)c1
InChIInChI=1S/C21H18O6S/c1-25-19-14-16(21(22)26-2)12-13-18(19)27-28(23,24)20-11-7-6-10-17(20)15-8-4-3-5-9-15/h3-14H,1-2H3
InChIKeySGVNESGJPYECJK-UHFFFAOYSA-N
XLogP3.92
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.44
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 3-methoxy-4-(2-phenylphenyl)sulfonyloxybenzoate?
The IUPAC name of methyl 3-methoxy-4-(2-phenylphenyl)sulfonyloxybenzoate (CID 39977799) is methyl 3-methoxy-4-(2-phenylphenyl)sulfonyloxybenzoate.
What is the SMILES notation for methyl 3-methoxy-4-(2-phenylphenyl)sulfonyloxybenzoate?
The canonical SMILES for methyl 3-methoxy-4-(2-phenylphenyl)sulfonyloxybenzoate is COC(=O)c1ccc(OS(=O)(=O)c2ccccc2-c2ccccc2)c(OC)c1.
What is the InChIKey of methyl 3-methoxy-4-(2-phenylphenyl)sulfonyloxybenzoate?
The InChIKey is SGVNESGJPYECJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18O6S/c1-25-19-14-16(21(22)26-2)12-13-18(19)27-28(23,24)20-11-7-6-10-17(20)15-8-4-3-5-9-15/h3-14H,1-2H3.
What are the key properties of methyl 3-methoxy-4-(2-phenylphenyl)sulfonyloxybenzoate?
methyl 3-methoxy-4-(2-phenylphenyl)sulfonyloxybenzoate has a molecular weight of 398.44 g/mol, XLogP of 3.92, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methoxy-4-(2-phenylphenyl)sulfonyloxybenzoate is sourced from PubChem (CID 39977799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).