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

C15H9Cl6NO4S — CID 22763225

IUPAC[3,4,6-trichloro-2-[(2,4,5-trichlorophenyl)sulfamoyl]phenyl] propanoate
SMILESCCC(=O)Oc1c(Cl)cc(Cl)c(Cl)c1S(=O)(=O)Nc1cc(Cl)c(Cl)cc1Cl
InChIInChI=1S/C15H9Cl6NO4S/c1-2-12(23)26-14-10(20)4-9(19)13(21)15(14)27(24,25)22-11-5-7(17)6(16)3-8(11)18/h3-5,22H,2H2,1H3
InChIKeyNZHQMNPKMHPNSH-UHFFFAOYSA-N
MW512.03 g/mol
LogP6.72
Rot. Bonds5

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

[3,4,6-trichloro-2-[(2,4,5-trichlorophenyl)sulfamoyl]phenyl] propanoate (PubChem CID 22763225) has the molecular formula C15H9Cl6NO4S and a molecular weight of 512.03 g/mol. Its IUPAC name is [3,4,6-trichloro-2-[(2,4,5-trichlorophenyl)sulfamoyl]phenyl] propanoate.

Molecular Properties

Compound Name[3,4,6-trichloro-2-[(2,4,5-trichlorophenyl)sulfamoyl]phenyl] propanoate
PubChem CID22763225
Molecular FormulaC15H9Cl6NO4S
Molecular Weight512.03 g/mol
Exact Mass508.84
IUPAC Name[3,4,6-trichloro-2-[(2,4,5-trichlorophenyl)sulfamoyl]phenyl] propanoate
SMILESCCC(=O)Oc1c(Cl)cc(Cl)c(Cl)c1S(=O)(=O)Nc1cc(Cl)c(Cl)cc1Cl
InChIInChI=1S/C15H9Cl6NO4S/c1-2-12(23)26-14-10(20)4-9(19)13(21)15(14)27(24,25)22-11-5-7(17)6(16)3-8(11)18/h3-5,22H,2H2,1H3
InChIKeyNZHQMNPKMHPNSH-UHFFFAOYSA-N
XLogP6.72
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.03
LogP ≤ 56.72
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] propanoate?
The IUPAC name of [3,4,6-trichloro-2-[(2,4,5-trichlorophenyl)sulfamoyl]phenyl] propanoate (CID 22763225) is [3,4,6-trichloro-2-[(2,4,5-trichlorophenyl)sulfamoyl]phenyl] propanoate.
What is the SMILES notation for [3,4,6-trichloro-2-[(2,4,5-trichlorophenyl)sulfamoyl]phenyl] propanoate?
The canonical SMILES for [3,4,6-trichloro-2-[(2,4,5-trichlorophenyl)sulfamoyl]phenyl] propanoate is CCC(=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] propanoate?
The InChIKey is NZHQMNPKMHPNSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9Cl6NO4S/c1-2-12(23)26-14-10(20)4-9(19)13(21)15(14)27(24,25)22-11-5-7(17)6(16)3-8(11)18/h3-5,22H,2H2,1H3.
What are the key properties of [3,4,6-trichloro-2-[(2,4,5-trichlorophenyl)sulfamoyl]phenyl] propanoate?
[3,4,6-trichloro-2-[(2,4,5-trichlorophenyl)sulfamoyl]phenyl] propanoate has a molecular weight of 512.03 g/mol, XLogP of 6.72, 5 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] propanoate is sourced from PubChem (CID 22763225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).