methyl 2-[2-chloro-4-[(2,4,5-trichlorophenyl)sulfamoyl]phenoxy]acetate

C15H11Cl4NO5S — CID 126238686

IUPACmethyl 2-[2-chloro-4-[(2,4,5-trichlorophenyl)sulfamoyl]phenoxy]acetate
SMILESCOC(=O)COc1ccc(S(=O)(=O)Nc2cc(Cl)c(Cl)cc2Cl)cc1Cl
InChIInChI=1S/C15H11Cl4NO5S/c1-24-15(21)7-25-14-3-2-8(4-12(14)19)26(22,23)20-13-6-10(17)9(16)5-11(13)18/h2-6,20H,7H2,1H3
InChIKeyISCRZASHQZFIIF-UHFFFAOYSA-N
MW459.13 g/mol
LogP4.65
Rot. Bonds6

About methyl 2-[2-chloro-4-[(2,4,5-trichlorophenyl)sulfamoyl]phenoxy]acetate

methyl 2-[2-chloro-4-[(2,4,5-trichlorophenyl)sulfamoyl]phenoxy]acetate (PubChem CID 126238686) has the molecular formula C15H11Cl4NO5S and a molecular weight of 459.13 g/mol. Its IUPAC name is methyl 2-[2-chloro-4-[(2,4,5-trichlorophenyl)sulfamoyl]phenoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[2-chloro-4-[(2,4,5-trichlorophenyl)sulfamoyl]phenoxy]acetate
PubChem CID126238686
Molecular FormulaC15H11Cl4NO5S
Molecular Weight459.13 g/mol
Exact Mass456.91
IUPAC Namemethyl 2-[2-chloro-4-[(2,4,5-trichlorophenyl)sulfamoyl]phenoxy]acetate
SMILESCOC(=O)COc1ccc(S(=O)(=O)Nc2cc(Cl)c(Cl)cc2Cl)cc1Cl
InChIInChI=1S/C15H11Cl4NO5S/c1-24-15(21)7-25-14-3-2-8(4-12(14)19)26(22,23)20-13-6-10(17)9(16)5-11(13)18/h2-6,20H,7H2,1H3
InChIKeyISCRZASHQZFIIF-UHFFFAOYSA-N
XLogP4.65
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.13
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-chloro-4-[(2,4,5-trichlorophenyl)sulfamoyl]phenoxy]acetate?
The IUPAC name of methyl 2-[2-chloro-4-[(2,4,5-trichlorophenyl)sulfamoyl]phenoxy]acetate (CID 126238686) is methyl 2-[2-chloro-4-[(2,4,5-trichlorophenyl)sulfamoyl]phenoxy]acetate.
What is the SMILES notation for methyl 2-[2-chloro-4-[(2,4,5-trichlorophenyl)sulfamoyl]phenoxy]acetate?
The canonical SMILES for methyl 2-[2-chloro-4-[(2,4,5-trichlorophenyl)sulfamoyl]phenoxy]acetate is COC(=O)COc1ccc(S(=O)(=O)Nc2cc(Cl)c(Cl)cc2Cl)cc1Cl.
What is the InChIKey of methyl 2-[2-chloro-4-[(2,4,5-trichlorophenyl)sulfamoyl]phenoxy]acetate?
The InChIKey is ISCRZASHQZFIIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11Cl4NO5S/c1-24-15(21)7-25-14-3-2-8(4-12(14)19)26(22,23)20-13-6-10(17)9(16)5-11(13)18/h2-6,20H,7H2,1H3.
What are the key properties of methyl 2-[2-chloro-4-[(2,4,5-trichlorophenyl)sulfamoyl]phenoxy]acetate?
methyl 2-[2-chloro-4-[(2,4,5-trichlorophenyl)sulfamoyl]phenoxy]acetate has a molecular weight of 459.13 g/mol, XLogP of 4.65, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-chloro-4-[(2,4,5-trichlorophenyl)sulfamoyl]phenoxy]acetate is sourced from PubChem (CID 126238686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).