2,3,5-trichloro-6-hydroxy-N-(2,3,4,5-tetrachlorophenyl)benzenesulfonamide;[3,4,6-trichloro-2-[(2,4,5-trichlorophenyl)sulfamoyl]phenyl] acetate

C26H11Cl13N2O7S2 — CID 88825754

IUPAC2,3,5-trichloro-6-hydroxy-N-(2,3,4,5-tetrachlorophenyl)benzenesulfonamide;[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.O=S(=O)(Nc1cc(Cl)c(Cl)c(Cl)c1Cl)c1c(O)c(Cl)cc(Cl)c1Cl
InChIInChI=1S/C14H7Cl6NO4S.C12H4Cl7NO3S/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;13-3-1-5(15)11(21)12(8(3)17)24(22,23)20-6-2-4(14)7(16)10(19)9(6)18/h2-4,21H,1H3;1-2,20-21H
InChIKeyHQGCWARFLBAKER-UHFFFAOYSA-N
MW988.40 g/mol
LogP13.10
Rot. Bonds7

About 2,3,5-trichloro-6-hydroxy-N-(2,3,4,5-tetrachlorophenyl)benzenesulfonamide;[3,4,6-trichloro-2-[(2,4,5-trichlorophenyl)sulfamoyl]phenyl] acetate

2,3,5-trichloro-6-hydroxy-N-(2,3,4,5-tetrachlorophenyl)benzenesulfonamide;[3,4,6-trichloro-2-[(2,4,5-trichlorophenyl)sulfamoyl]phenyl] acetate (PubChem CID 88825754) has the molecular formula C26H11Cl13N2O7S2 and a molecular weight of 988.40 g/mol. Its IUPAC name is 2,3,5-trichloro-6-hydroxy-N-(2,3,4,5-tetrachlorophenyl)benzenesulfonamide;[3,4,6-trichloro-2-[(2,4,5-trichlorophenyl)sulfamoyl]phenyl] acetate.

Molecular Properties

Compound Name2,3,5-trichloro-6-hydroxy-N-(2,3,4,5-tetrachlorophenyl)benzenesulfonamide;[3,4,6-trichloro-2-[(2,4,5-trichlorophenyl)sulfamoyl]phenyl] acetate
PubChem CID88825754
Molecular FormulaC26H11Cl13N2O7S2
Molecular Weight988.40 g/mol
Exact Mass981.60
IUPAC Name2,3,5-trichloro-6-hydroxy-N-(2,3,4,5-tetrachlorophenyl)benzenesulfonamide;[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.O=S(=O)(Nc1cc(Cl)c(Cl)c(Cl)c1Cl)c1c(O)c(Cl)cc(Cl)c1Cl
InChIInChI=1S/C14H7Cl6NO4S.C12H4Cl7NO3S/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;13-3-1-5(15)11(21)12(8(3)17)24(22,23)20-6-2-4(14)7(16)10(19)9(6)18/h2-4,21H,1H3;1-2,20-21H
InChIKeyHQGCWARFLBAKER-UHFFFAOYSA-N
XLogP13.10
TPSA138.87 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500988.40
LogP ≤ 513.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,3,5-trichloro-6-hydroxy-N-(2,3,4,5-tetrachlorophenyl)benzenesulfonamide;[3,4,6-trichloro-2-[(2,4,5-trichlorophenyl)sulfamoyl]phenyl] acetate?
The IUPAC name of 2,3,5-trichloro-6-hydroxy-N-(2,3,4,5-tetrachlorophenyl)benzenesulfonamide;[3,4,6-trichloro-2-[(2,4,5-trichlorophenyl)sulfamoyl]phenyl] acetate (CID 88825754) is 2,3,5-trichloro-6-hydroxy-N-(2,3,4,5-tetrachlorophenyl)benzenesulfonamide;[3,4,6-trichloro-2-[(2,4,5-trichlorophenyl)sulfamoyl]phenyl] acetate.
What is the SMILES notation for 2,3,5-trichloro-6-hydroxy-N-(2,3,4,5-tetrachlorophenyl)benzenesulfonamide;[3,4,6-trichloro-2-[(2,4,5-trichlorophenyl)sulfamoyl]phenyl] acetate?
The canonical SMILES for 2,3,5-trichloro-6-hydroxy-N-(2,3,4,5-tetrachlorophenyl)benzenesulfonamide;[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.O=S(=O)(Nc1cc(Cl)c(Cl)c(Cl)c1Cl)c1c(O)c(Cl)cc(Cl)c1Cl.
What is the InChIKey of 2,3,5-trichloro-6-hydroxy-N-(2,3,4,5-tetrachlorophenyl)benzenesulfonamide;[3,4,6-trichloro-2-[(2,4,5-trichlorophenyl)sulfamoyl]phenyl] acetate?
The InChIKey is HQGCWARFLBAKER-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7Cl6NO4S.C12H4Cl7NO3S/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;13-3-1-5(15)11(21)12(8(3)17)24(22,23)20-6-2-4(14)7(16)10(19)9(6)18/h2-4,21H,1H3;1-2,20-21H.
What are the key properties of 2,3,5-trichloro-6-hydroxy-N-(2,3,4,5-tetrachlorophenyl)benzenesulfonamide;[3,4,6-trichloro-2-[(2,4,5-trichlorophenyl)sulfamoyl]phenyl] acetate?
2,3,5-trichloro-6-hydroxy-N-(2,3,4,5-tetrachlorophenyl)benzenesulfonamide;[3,4,6-trichloro-2-[(2,4,5-trichlorophenyl)sulfamoyl]phenyl] acetate has a molecular weight of 988.40 g/mol, XLogP of 13.10, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,5-trichloro-6-hydroxy-N-(2,3,4,5-tetrachlorophenyl)benzenesulfonamide;[3,4,6-trichloro-2-[(2,4,5-trichlorophenyl)sulfamoyl]phenyl] acetate is sourced from PubChem (CID 88825754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).