methyl 4-(5-bromo-2-methoxyphenyl)sulfonyloxy-3-methoxybenzoate

C16H15BrO7S — CID 32940063

IUPACmethyl 4-(5-bromo-2-methoxyphenyl)sulfonyloxy-3-methoxybenzoate
SMILESCOC(=O)c1ccc(OS(=O)(=O)c2cc(Br)ccc2OC)c(OC)c1
InChIInChI=1S/C16H15BrO7S/c1-21-13-7-5-11(17)9-15(13)25(19,20)24-12-6-4-10(16(18)23-3)8-14(12)22-2/h4-9H,1-3H3
InChIKeyBCXMTORYBMCPSG-UHFFFAOYSA-N
MW431.26 g/mol
LogP3.02
Rot. Bonds6

About methyl 4-(5-bromo-2-methoxyphenyl)sulfonyloxy-3-methoxybenzoate

methyl 4-(5-bromo-2-methoxyphenyl)sulfonyloxy-3-methoxybenzoate (PubChem CID 32940063) has the molecular formula C16H15BrO7S and a molecular weight of 431.26 g/mol. Its IUPAC name is methyl 4-(5-bromo-2-methoxyphenyl)sulfonyloxy-3-methoxybenzoate.

Molecular Properties

Compound Namemethyl 4-(5-bromo-2-methoxyphenyl)sulfonyloxy-3-methoxybenzoate
PubChem CID32940063
Molecular FormulaC16H15BrO7S
Molecular Weight431.26 g/mol
Exact Mass429.97
IUPAC Namemethyl 4-(5-bromo-2-methoxyphenyl)sulfonyloxy-3-methoxybenzoate
SMILESCOC(=O)c1ccc(OS(=O)(=O)c2cc(Br)ccc2OC)c(OC)c1
InChIInChI=1S/C16H15BrO7S/c1-21-13-7-5-11(17)9-15(13)25(19,20)24-12-6-4-10(16(18)23-3)8-14(12)22-2/h4-9H,1-3H3
InChIKeyBCXMTORYBMCPSG-UHFFFAOYSA-N
XLogP3.02
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.26
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 4-(5-bromo-2-methoxyphenyl)sulfonyloxy-3-methoxybenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 3-methoxy-4-(2-phenylphenyl)sulfonyloxybenzoate
CID 39977799
(4-acetyl-2-methoxyphenyl) 4-bromo-2-chlorobenzenesulfonate
CID 30327692
(4-ethylphenyl) 5-bromo-2-methoxybenzenesulfonate
CID 39845885
(4-acetyl-2-methoxyphenyl) 3-bromobenzenesulfonate
CID 30327715
methyl 4-[(5-bromo-2-methoxyphenyl)methyl-methylsulfonylamino]benzoate
CID 56578687
methyl 4-[(5-bromo-2-methoxyphenyl)methoxy]benzoate
CID 9019523
methyl 4-[(5-bromo-2-methoxyphenyl)sulfonylamino]-2-methoxybenzoate
CID 25045124
(3-aminonaphthalen-2-yl) 5-bromo-2-methoxybenzenesulfonate
CID 20604808
methyl 3-(4-bromo-2-chlorobenzoyl)-4-methoxybenzoate
CID 67314174
(4-bromoanilino) 3,4-dimethoxybenzoate
CID 12916142
methyl 3-methoxy-4-[3-(2-methoxy-4-methoxycarbonylphenoxy)propoxy]benzoate
CID 15167932
methyl 5-[(5-bromo-2-methoxyphenyl)sulfonylamino]-2,4-difluorobenzoate
CID 31808235

Frequently Asked Questions

What is the IUPAC name of methyl 4-(5-bromo-2-methoxyphenyl)sulfonyloxy-3-methoxybenzoate?
The IUPAC name of methyl 4-(5-bromo-2-methoxyphenyl)sulfonyloxy-3-methoxybenzoate (CID 32940063) is methyl 4-(5-bromo-2-methoxyphenyl)sulfonyloxy-3-methoxybenzoate.
What is the SMILES notation for methyl 4-(5-bromo-2-methoxyphenyl)sulfonyloxy-3-methoxybenzoate?
The canonical SMILES for methyl 4-(5-bromo-2-methoxyphenyl)sulfonyloxy-3-methoxybenzoate is COC(=O)c1ccc(OS(=O)(=O)c2cc(Br)ccc2OC)c(OC)c1.
What is the InChIKey of methyl 4-(5-bromo-2-methoxyphenyl)sulfonyloxy-3-methoxybenzoate?
The InChIKey is BCXMTORYBMCPSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrO7S/c1-21-13-7-5-11(17)9-15(13)25(19,20)24-12-6-4-10(16(18)23-3)8-14(12)22-2/h4-9H,1-3H3.
What are the key properties of methyl 4-(5-bromo-2-methoxyphenyl)sulfonyloxy-3-methoxybenzoate?
methyl 4-(5-bromo-2-methoxyphenyl)sulfonyloxy-3-methoxybenzoate has a molecular weight of 431.26 g/mol, XLogP of 3.02, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(5-bromo-2-methoxyphenyl)sulfonyloxy-3-methoxybenzoate is sourced from PubChem (CID 32940063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).