2-chloro-4-[3-(3-chloro-4-hydroxyphenyl)-1,1-dioxo-2,1lambda6-benzoxathiol-3-yl]phenol

C19H12Cl2O5S — CID 20486

IUPAC2-chloro-4-[3-(3-chloro-4-hydroxyphenyl)-1,1-dioxo-2,1lambda6-benzoxathiol-3-yl]phenol
SMILESO=S1(=O)OC(c2ccc(O)c(Cl)c2)(c2ccc(O)c(Cl)c2)c2ccccc21
InChIInChI=1S/C19H12Cl2O5S/c20-14-9-11(5-7-16(14)22)19(12-6-8-17(23)15(21)10-12)13-3-1-2-4-18(13)27(24,25)26-19/h1-10,22-23H
InChIKeyWWAABJGNHFGXSJ-UHFFFAOYSA-N
MW423.27 g/mol
LogP4.42
Rot. Bonds2

About 2-chloro-4-[3-(3-chloro-4-hydroxyphenyl)-1,1-dioxo-2,1lambda6-benzoxathiol-3-yl]phenol

2-chloro-4-[3-(3-chloro-4-hydroxyphenyl)-1,1-dioxo-2,1lambda6-benzoxathiol-3-yl]phenol (PubChem CID 20486) has the molecular formula C19H12Cl2O5S and a molecular weight of 423.27 g/mol. Its IUPAC name is 2-chloro-4-[3-(3-chloro-4-hydroxyphenyl)-1,1-dioxo-2,1lambda6-benzoxathiol-3-yl]phenol.

Molecular Properties

Compound Name2-chloro-4-[3-(3-chloro-4-hydroxyphenyl)-1,1-dioxo-2,1lambda6-benzoxathiol-3-yl]phenol
PubChem CID20486
Molecular FormulaC19H12Cl2O5S
Molecular Weight423.27 g/mol
Exact Mass421.98
IUPAC Name2-chloro-4-[3-(3-chloro-4-hydroxyphenyl)-1,1-dioxo-2,1lambda6-benzoxathiol-3-yl]phenol
SMILESO=S1(=O)OC(c2ccc(O)c(Cl)c2)(c2ccc(O)c(Cl)c2)c2ccccc21
InChIInChI=1S/C19H12Cl2O5S/c20-14-9-11(5-7-16(14)22)19(12-6-8-17(23)15(21)10-12)13-3-1-2-4-18(13)27(24,25)26-19/h1-10,22-23H
InChIKeyWWAABJGNHFGXSJ-UHFFFAOYSA-N
XLogP4.42
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.27
LogP ≤ 54.42
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'}

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Related Compounds

Phenol Red
CID 4766
Bromochlorophenol blue
CID 73120
Phenol Red sodium salt
CID 23686673
chlorophenol red sodium salt
CID 53393475
2-[(E)-(3-Chloro-4-Hydroxyphenyl)(3-Chloro-4-Oxocyclohexa-2,5-Dien-1-Ylidene)methyl]benzenesulfonic Acid
CID 11973043
Sodium o-(bis(3,5-dichloro-2-hydroxyphenyl)methyl)benzenesulphonate
CID 23688484
2-[(3-Chloro-4-hydroxyphenyl)-(3-chloro-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]benzenesulfonic acid
CID 4093505
2-[Bis(3,5-dichloro-2-hydroxyphenyl)methyl]benzenesulfonic acid
CID 3015252
2,6-Dichloro-4-[3-(3,5-dichloro-4-hydroxyphenyl)-1,1-dioxo-2,1lambda6-benzoxathiol-3-yl]phenol
CID 54103785
2-Fluoro-4-[3-(4-hydroxyphenyl)-1,1-dioxo-2,1lambda6-benzoxathiol-3-yl]phenol
CID 78110543
2-Fluoro-4-[3-(3-fluoro-4-hydroxyphenyl)-1,1-dioxo-2,1lambda6-benzoxathiol-3-yl]phenol
CID 78110544
2,6-Difluoro-4-[3-(3-fluoro-4-hydroxyphenyl)-1,1-dioxo-2,1lambda6-benzoxathiol-3-yl]phenol
CID 78110550

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[3-(3-chloro-4-hydroxyphenyl)-1,1-dioxo-2,1lambda6-benzoxathiol-3-yl]phenol?
The IUPAC name of 2-chloro-4-[3-(3-chloro-4-hydroxyphenyl)-1,1-dioxo-2,1lambda6-benzoxathiol-3-yl]phenol (CID 20486) is 2-chloro-4-[3-(3-chloro-4-hydroxyphenyl)-1,1-dioxo-2,1lambda6-benzoxathiol-3-yl]phenol.
What is the SMILES notation for 2-chloro-4-[3-(3-chloro-4-hydroxyphenyl)-1,1-dioxo-2,1lambda6-benzoxathiol-3-yl]phenol?
The canonical SMILES for 2-chloro-4-[3-(3-chloro-4-hydroxyphenyl)-1,1-dioxo-2,1lambda6-benzoxathiol-3-yl]phenol is O=S1(=O)OC(c2ccc(O)c(Cl)c2)(c2ccc(O)c(Cl)c2)c2ccccc21.
What is the InChIKey of 2-chloro-4-[3-(3-chloro-4-hydroxyphenyl)-1,1-dioxo-2,1lambda6-benzoxathiol-3-yl]phenol?
The InChIKey is WWAABJGNHFGXSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12Cl2O5S/c20-14-9-11(5-7-16(14)22)19(12-6-8-17(23)15(21)10-12)13-3-1-2-4-18(13)27(24,25)26-19/h1-10,22-23H.
What are the key properties of 2-chloro-4-[3-(3-chloro-4-hydroxyphenyl)-1,1-dioxo-2,1lambda6-benzoxathiol-3-yl]phenol?
2-chloro-4-[3-(3-chloro-4-hydroxyphenyl)-1,1-dioxo-2,1lambda6-benzoxathiol-3-yl]phenol has a molecular weight of 423.27 g/mol, XLogP of 4.42, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[3-(3-chloro-4-hydroxyphenyl)-1,1-dioxo-2,1lambda6-benzoxathiol-3-yl]phenol is sourced from PubChem (CID 20486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).