sodium 2-chloro-4-[3-(3-chloro-4-hydroxyphenyl)-1,1-dioxo-2,1λ6-benzoxathiol-3-yl]phenolate

C19H11Cl2NaO5S — CID 53393475

IUPACsodium 2-chloro-4-[3-(3-chloro-4-hydroxyphenyl)-1,1-dioxo-2,1λ6-benzoxathiol-3-yl]phenolate
SMILESO=S1(=O)OC(c2ccc([O-])c(Cl)c2)(c2ccc(O)c(Cl)c2)c2ccccc21.[Na+]
InChIInChI=1S/C19H12Cl2O5S.Na/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;/q;+1/p-1
InChIKeyYQDIGZFHHZGTEF-UHFFFAOYSA-M
MW445.26 g/mol
LogP0.79
Rot. Bonds2

About sodium 2-chloro-4-[3-(3-chloro-4-hydroxyphenyl)-1,1-dioxo-2,1λ6-benzoxathiol-3-yl]phenolate

sodium 2-chloro-4-[3-(3-chloro-4-hydroxyphenyl)-1,1-dioxo-2,1λ6-benzoxathiol-3-yl]phenolate (PubChem CID 53393475) has the molecular formula C19H11Cl2NaO5S and a molecular weight of 445.26 g/mol. Its IUPAC name is sodium 2-chloro-4-[3-(3-chloro-4-hydroxyphenyl)-1,1-dioxo-2,1λ6-benzoxathiol-3-yl]phenolate.

Molecular Properties

Compound Namesodium 2-chloro-4-[3-(3-chloro-4-hydroxyphenyl)-1,1-dioxo-2,1λ6-benzoxathiol-3-yl]phenolate
PubChem CID53393475
Molecular FormulaC19H11Cl2NaO5S
Molecular Weight445.26 g/mol
Exact Mass443.96
IUPAC Namesodium 2-chloro-4-[3-(3-chloro-4-hydroxyphenyl)-1,1-dioxo-2,1λ6-benzoxathiol-3-yl]phenolate
SMILESO=S1(=O)OC(c2ccc([O-])c(Cl)c2)(c2ccc(O)c(Cl)c2)c2ccccc21.[Na+]
InChIInChI=1S/C19H12Cl2O5S.Na/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;/q;+1/p-1
InChIKeyYQDIGZFHHZGTEF-UHFFFAOYSA-M
XLogP0.79
TPSA86.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.26
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of sodium 2-chloro-4-[3-(3-chloro-4-hydroxyphenyl)-1,1-dioxo-2,1λ6-benzoxathiol-3-yl]phenolate?
The IUPAC name of sodium 2-chloro-4-[3-(3-chloro-4-hydroxyphenyl)-1,1-dioxo-2,1λ6-benzoxathiol-3-yl]phenolate (CID 53393475) is sodium 2-chloro-4-[3-(3-chloro-4-hydroxyphenyl)-1,1-dioxo-2,1λ6-benzoxathiol-3-yl]phenolate.
What is the SMILES notation for sodium 2-chloro-4-[3-(3-chloro-4-hydroxyphenyl)-1,1-dioxo-2,1λ6-benzoxathiol-3-yl]phenolate?
The canonical SMILES for sodium 2-chloro-4-[3-(3-chloro-4-hydroxyphenyl)-1,1-dioxo-2,1λ6-benzoxathiol-3-yl]phenolate is O=S1(=O)OC(c2ccc([O-])c(Cl)c2)(c2ccc(O)c(Cl)c2)c2ccccc21.[Na+].
What is the InChIKey of sodium 2-chloro-4-[3-(3-chloro-4-hydroxyphenyl)-1,1-dioxo-2,1λ6-benzoxathiol-3-yl]phenolate?
The InChIKey is YQDIGZFHHZGTEF-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H12Cl2O5S.Na/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;/q;+1/p-1.
What are the key properties of sodium 2-chloro-4-[3-(3-chloro-4-hydroxyphenyl)-1,1-dioxo-2,1λ6-benzoxathiol-3-yl]phenolate?
sodium 2-chloro-4-[3-(3-chloro-4-hydroxyphenyl)-1,1-dioxo-2,1λ6-benzoxathiol-3-yl]phenolate has a molecular weight of 445.26 g/mol, XLogP of 0.79, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-chloro-4-[3-(3-chloro-4-hydroxyphenyl)-1,1-dioxo-2,1λ6-benzoxathiol-3-yl]phenolate is sourced from PubChem (CID 53393475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).