2,6-dichloro-4-[3-(3,5-dichloro-4-hydroxyphenyl)-1,1-dioxo-2,1λ6-benzoxathiol-3-yl]phenol

C19H10Cl4O5S — CID 54103785

IUPAC2,6-dichloro-4-[3-(3,5-dichloro-4-hydroxyphenyl)-1,1-dioxo-2,1λ6-benzoxathiol-3-yl]phenol
SMILESO=S1(=O)OC(c2cc(Cl)c(O)c(Cl)c2)(c2cc(Cl)c(O)c(Cl)c2)c2ccccc21
InChIInChI=1S/C19H10Cl4O5S/c20-12-5-9(6-13(21)17(12)24)19(10-7-14(22)18(25)15(23)8-10)11-3-1-2-4-16(11)29(26,27)28-19/h1-8,24-25H
InChIKeyNCIFTYZTLVYBRG-UHFFFAOYSA-N
MW492.16 g/mol
LogP5.72
Rot. Bonds2

About 2,6-dichloro-4-[3-(3,5-dichloro-4-hydroxyphenyl)-1,1-dioxo-2,1λ6-benzoxathiol-3-yl]phenol

2,6-dichloro-4-[3-(3,5-dichloro-4-hydroxyphenyl)-1,1-dioxo-2,1λ6-benzoxathiol-3-yl]phenol (PubChem CID 54103785) has the molecular formula C19H10Cl4O5S and a molecular weight of 492.16 g/mol. Its IUPAC name is 2,6-dichloro-4-[3-(3,5-dichloro-4-hydroxyphenyl)-1,1-dioxo-2,1λ6-benzoxathiol-3-yl]phenol.

Molecular Properties

Compound Name2,6-dichloro-4-[3-(3,5-dichloro-4-hydroxyphenyl)-1,1-dioxo-2,1λ6-benzoxathiol-3-yl]phenol
PubChem CID54103785
Molecular FormulaC19H10Cl4O5S
Molecular Weight492.16 g/mol
Exact Mass489.90
IUPAC Name2,6-dichloro-4-[3-(3,5-dichloro-4-hydroxyphenyl)-1,1-dioxo-2,1λ6-benzoxathiol-3-yl]phenol
SMILESO=S1(=O)OC(c2cc(Cl)c(O)c(Cl)c2)(c2cc(Cl)c(O)c(Cl)c2)c2ccccc21
InChIInChI=1S/C19H10Cl4O5S/c20-12-5-9(6-13(21)17(12)24)19(10-7-14(22)18(25)15(23)8-10)11-3-1-2-4-16(11)29(26,27)28-19/h1-8,24-25H
InChIKeyNCIFTYZTLVYBRG-UHFFFAOYSA-N
XLogP5.72
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.16
LogP ≤ 55.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_sulfite_A(1)', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze 2,6-dichloro-4-[3-(3,5-dichloro-4-hydroxyphenyl)-1,1-dioxo-2,1λ6-benzoxathiol-3-yl]phenol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,6-dichloro-4-[3-(3,5-dichloro-4-hydroxyphenyl)-1,1-dioxo-2,1λ6-benzoxathiol-3-yl]phenol?
The IUPAC name of 2,6-dichloro-4-[3-(3,5-dichloro-4-hydroxyphenyl)-1,1-dioxo-2,1λ6-benzoxathiol-3-yl]phenol (CID 54103785) is 2,6-dichloro-4-[3-(3,5-dichloro-4-hydroxyphenyl)-1,1-dioxo-2,1λ6-benzoxathiol-3-yl]phenol.
What is the SMILES notation for 2,6-dichloro-4-[3-(3,5-dichloro-4-hydroxyphenyl)-1,1-dioxo-2,1λ6-benzoxathiol-3-yl]phenol?
The canonical SMILES for 2,6-dichloro-4-[3-(3,5-dichloro-4-hydroxyphenyl)-1,1-dioxo-2,1λ6-benzoxathiol-3-yl]phenol is O=S1(=O)OC(c2cc(Cl)c(O)c(Cl)c2)(c2cc(Cl)c(O)c(Cl)c2)c2ccccc21.
What is the InChIKey of 2,6-dichloro-4-[3-(3,5-dichloro-4-hydroxyphenyl)-1,1-dioxo-2,1λ6-benzoxathiol-3-yl]phenol?
The InChIKey is NCIFTYZTLVYBRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H10Cl4O5S/c20-12-5-9(6-13(21)17(12)24)19(10-7-14(22)18(25)15(23)8-10)11-3-1-2-4-16(11)29(26,27)28-19/h1-8,24-25H.
What are the key properties of 2,6-dichloro-4-[3-(3,5-dichloro-4-hydroxyphenyl)-1,1-dioxo-2,1λ6-benzoxathiol-3-yl]phenol?
2,6-dichloro-4-[3-(3,5-dichloro-4-hydroxyphenyl)-1,1-dioxo-2,1λ6-benzoxathiol-3-yl]phenol has a molecular weight of 492.16 g/mol, XLogP of 5.72, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dichloro-4-[3-(3,5-dichloro-4-hydroxyphenyl)-1,1-dioxo-2,1λ6-benzoxathiol-3-yl]phenol is sourced from PubChem (CID 54103785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).