methyl 2-[(3,4-dichlorophenyl)methylsulfonyloxy]-4-methoxybenzoate

C16H14Cl2O6S — CID 56579059

IUPACmethyl 2-[(3,4-dichlorophenyl)methylsulfonyloxy]-4-methoxybenzoate
SMILESCOC(=O)c1ccc(OC)cc1OS(=O)(=O)Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C16H14Cl2O6S/c1-22-11-4-5-12(16(19)23-2)15(8-11)24-25(20,21)9-10-3-6-13(17)14(18)7-10/h3-8H,9H2,1-2H3
InChIKeyIBAPMZVPHDAMRB-UHFFFAOYSA-N
MW405.26 g/mol
LogP3.70
Rot. Bonds6

About methyl 2-[(3,4-dichlorophenyl)methylsulfonyloxy]-4-methoxybenzoate

methyl 2-[(3,4-dichlorophenyl)methylsulfonyloxy]-4-methoxybenzoate (PubChem CID 56579059) has the molecular formula C16H14Cl2O6S and a molecular weight of 405.26 g/mol. Its IUPAC name is methyl 2-[(3,4-dichlorophenyl)methylsulfonyloxy]-4-methoxybenzoate.

Molecular Properties

Compound Namemethyl 2-[(3,4-dichlorophenyl)methylsulfonyloxy]-4-methoxybenzoate
PubChem CID56579059
Molecular FormulaC16H14Cl2O6S
Molecular Weight405.26 g/mol
Exact Mass403.99
IUPAC Namemethyl 2-[(3,4-dichlorophenyl)methylsulfonyloxy]-4-methoxybenzoate
SMILESCOC(=O)c1ccc(OC)cc1OS(=O)(=O)Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C16H14Cl2O6S/c1-22-11-4-5-12(16(19)23-2)15(8-11)24-25(20,21)9-10-3-6-13(17)14(18)7-10/h3-8H,9H2,1-2H3
InChIKeyIBAPMZVPHDAMRB-UHFFFAOYSA-N
XLogP3.70
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.26
LogP ≤ 53.70
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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Related Compounds

(5-methoxy-2-methoxycarbonylphenyl) 3,4-dichlorobenzoate
CID 17391291
methyl 5-[[(3,4-dichlorophenyl)methylsulfonylamino]methyl]-2-methoxybenzoate
CID 56581815
methyl 2-[2-(2-chlorophenoxy)ethoxy]-4-methoxybenzoate
CID 78766506
methyl 2-[(2-chlorophenyl)methoxy]-4-methoxybenzoate
CID 25235977
(5-methoxy-2-methoxycarbonylphenyl) 5,6-dichloropyridine-3-carboxylate
CID 4795346
N-[(3,4-dichlorophenyl)methyl]-2,4-dimethoxybenzenesulfonamide
CID 17375973
(2-chlorophenyl) 2,4-dimethoxybenzoate
CID 2366254
N-[(3,4-dichlorophenyl)methyl]-2,4-dimethoxyaniline
CID 28537972
methyl 2-acetyloxy-4-methoxybenzoate
CID 91721012
(4-cyanophenyl) (3,4-dichlorophenyl)methanesulfonate
CID 56514564
2-(3,4-dichlorophenyl)-N-[1-(2,4-dimethoxyphenyl)ethyl]acetamide
CID 55580869
1-(3,4-dichlorophenyl)-3-(4-methoxyphenyl)propan-2-one
CID 39445145

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3,4-dichlorophenyl)methylsulfonyloxy]-4-methoxybenzoate?
The IUPAC name of methyl 2-[(3,4-dichlorophenyl)methylsulfonyloxy]-4-methoxybenzoate (CID 56579059) is methyl 2-[(3,4-dichlorophenyl)methylsulfonyloxy]-4-methoxybenzoate.
What is the SMILES notation for methyl 2-[(3,4-dichlorophenyl)methylsulfonyloxy]-4-methoxybenzoate?
The canonical SMILES for methyl 2-[(3,4-dichlorophenyl)methylsulfonyloxy]-4-methoxybenzoate is COC(=O)c1ccc(OC)cc1OS(=O)(=O)Cc1ccc(Cl)c(Cl)c1.
What is the InChIKey of methyl 2-[(3,4-dichlorophenyl)methylsulfonyloxy]-4-methoxybenzoate?
The InChIKey is IBAPMZVPHDAMRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14Cl2O6S/c1-22-11-4-5-12(16(19)23-2)15(8-11)24-25(20,21)9-10-3-6-13(17)14(18)7-10/h3-8H,9H2,1-2H3.
What are the key properties of methyl 2-[(3,4-dichlorophenyl)methylsulfonyloxy]-4-methoxybenzoate?
methyl 2-[(3,4-dichlorophenyl)methylsulfonyloxy]-4-methoxybenzoate has a molecular weight of 405.26 g/mol, XLogP of 3.70, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3,4-dichlorophenyl)methylsulfonyloxy]-4-methoxybenzoate is sourced from PubChem (CID 56579059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).