[3,4,6-trichloro-2-[(2,4,5-trichlorophenyl)sulfamoyl]phenyl] acetate

C14H7Cl6NO4S — CID 22763229

IUPAC[3,4,6-trichloro-2-[(2,4,5-trichlorophenyl)sulfamoyl]phenyl] acetate
SMILESCC(=O)Oc1c(Cl)cc(Cl)c(Cl)c1S(=O)(=O)Nc1cc(Cl)c(Cl)cc1Cl
InChIInChI=1S/C14H7Cl6NO4S/c1-5(22)25-13-10(19)3-9(18)12(20)14(13)26(23,24)21-11-4-7(16)6(15)2-8(11)17/h2-4,21H,1H3
InChIKeySDMXNBAORWJDKQ-UHFFFAOYSA-N
MW498.00 g/mol
LogP6.33
Rot. Bonds4

About [3,4,6-trichloro-2-[(2,4,5-trichlorophenyl)sulfamoyl]phenyl] acetate

[3,4,6-trichloro-2-[(2,4,5-trichlorophenyl)sulfamoyl]phenyl] acetate (PubChem CID 22763229) has the molecular formula C14H7Cl6NO4S and a molecular weight of 498.00 g/mol. Its IUPAC name is [3,4,6-trichloro-2-[(2,4,5-trichlorophenyl)sulfamoyl]phenyl] acetate.

Molecular Properties

Compound Name[3,4,6-trichloro-2-[(2,4,5-trichlorophenyl)sulfamoyl]phenyl] acetate
PubChem CID22763229
Molecular FormulaC14H7Cl6NO4S
Molecular Weight498.00 g/mol
Exact Mass494.82
IUPAC Name[3,4,6-trichloro-2-[(2,4,5-trichlorophenyl)sulfamoyl]phenyl] acetate
SMILESCC(=O)Oc1c(Cl)cc(Cl)c(Cl)c1S(=O)(=O)Nc1cc(Cl)c(Cl)cc1Cl
InChIInChI=1S/C14H7Cl6NO4S/c1-5(22)25-13-10(19)3-9(18)12(20)14(13)26(23,24)21-11-4-7(16)6(15)2-8(11)17/h2-4,21H,1H3
InChIKeySDMXNBAORWJDKQ-UHFFFAOYSA-N
XLogP6.33
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.00
LogP ≤ 56.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3,4,6-trichloro-2-[(2,4,5-trichlorophenyl)sulfamoyl]phenyl] acetate?
The IUPAC name of [3,4,6-trichloro-2-[(2,4,5-trichlorophenyl)sulfamoyl]phenyl] acetate (CID 22763229) is [3,4,6-trichloro-2-[(2,4,5-trichlorophenyl)sulfamoyl]phenyl] acetate.
What is the SMILES notation for [3,4,6-trichloro-2-[(2,4,5-trichlorophenyl)sulfamoyl]phenyl] acetate?
The canonical SMILES for [3,4,6-trichloro-2-[(2,4,5-trichlorophenyl)sulfamoyl]phenyl] acetate is CC(=O)Oc1c(Cl)cc(Cl)c(Cl)c1S(=O)(=O)Nc1cc(Cl)c(Cl)cc1Cl.
What is the InChIKey of [3,4,6-trichloro-2-[(2,4,5-trichlorophenyl)sulfamoyl]phenyl] acetate?
The InChIKey is SDMXNBAORWJDKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7Cl6NO4S/c1-5(22)25-13-10(19)3-9(18)12(20)14(13)26(23,24)21-11-4-7(16)6(15)2-8(11)17/h2-4,21H,1H3.
What are the key properties of [3,4,6-trichloro-2-[(2,4,5-trichlorophenyl)sulfamoyl]phenyl] acetate?
[3,4,6-trichloro-2-[(2,4,5-trichlorophenyl)sulfamoyl]phenyl] acetate has a molecular weight of 498.00 g/mol, XLogP of 6.33, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3,4,6-trichloro-2-[(2,4,5-trichlorophenyl)sulfamoyl]phenyl] acetate is sourced from PubChem (CID 22763229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).