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

C19H13NaO5S — CID 23686673

IUPACsodium 4-[3-(4-hydroxyphenyl)-1,1-dioxo-2,1λ6-benzoxathiol-3-yl]phenolate
SMILESO=S1(=O)OC(c2ccc([O-])cc2)(c2ccc(O)cc2)c2ccccc21.[Na+]
InChIInChI=1S/C19H14O5S.Na/c20-15-9-5-13(6-10-15)19(14-7-11-16(21)12-8-14)17-3-1-2-4-18(17)25(22,23)24-19;/h1-12,20-21H;/q;+1/p-1
InChIKeyHKHYOKBQJILTEI-UHFFFAOYSA-M
MW376.37 g/mol
LogP-0.52
Rot. Bonds2

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

sodium 4-[3-(4-hydroxyphenyl)-1,1-dioxo-2,1λ6-benzoxathiol-3-yl]phenolate (PubChem CID 23686673) has the molecular formula C19H13NaO5S and a molecular weight of 376.37 g/mol. Its IUPAC name is sodium 4-[3-(4-hydroxyphenyl)-1,1-dioxo-2,1λ6-benzoxathiol-3-yl]phenolate.

Molecular Properties

Compound Namesodium 4-[3-(4-hydroxyphenyl)-1,1-dioxo-2,1λ6-benzoxathiol-3-yl]phenolate
PubChem CID23686673
Molecular FormulaC19H13NaO5S
Molecular Weight376.37 g/mol
Exact Mass376.04
IUPAC Namesodium 4-[3-(4-hydroxyphenyl)-1,1-dioxo-2,1λ6-benzoxathiol-3-yl]phenolate
SMILESO=S1(=O)OC(c2ccc([O-])cc2)(c2ccc(O)cc2)c2ccccc21.[Na+]
InChIInChI=1S/C19H14O5S.Na/c20-15-9-5-13(6-10-15)19(14-7-11-16(21)12-8-14)17-3-1-2-4-18(17)25(22,23)24-19;/h1-12,20-21H;/q;+1/p-1
InChIKeyHKHYOKBQJILTEI-UHFFFAOYSA-M
XLogP-0.52
TPSA86.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.37
LogP ≤ 5-0.52
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 4-[3-(4-hydroxyphenyl)-1,1-dioxo-2,1λ6-benzoxathiol-3-yl]phenolate?
The IUPAC name of sodium 4-[3-(4-hydroxyphenyl)-1,1-dioxo-2,1λ6-benzoxathiol-3-yl]phenolate (CID 23686673) is sodium 4-[3-(4-hydroxyphenyl)-1,1-dioxo-2,1λ6-benzoxathiol-3-yl]phenolate.
What is the SMILES notation for sodium 4-[3-(4-hydroxyphenyl)-1,1-dioxo-2,1λ6-benzoxathiol-3-yl]phenolate?
The canonical SMILES for sodium 4-[3-(4-hydroxyphenyl)-1,1-dioxo-2,1λ6-benzoxathiol-3-yl]phenolate is O=S1(=O)OC(c2ccc([O-])cc2)(c2ccc(O)cc2)c2ccccc21.[Na+].
What is the InChIKey of sodium 4-[3-(4-hydroxyphenyl)-1,1-dioxo-2,1λ6-benzoxathiol-3-yl]phenolate?
The InChIKey is HKHYOKBQJILTEI-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H14O5S.Na/c20-15-9-5-13(6-10-15)19(14-7-11-16(21)12-8-14)17-3-1-2-4-18(17)25(22,23)24-19;/h1-12,20-21H;/q;+1/p-1.
What are the key properties of sodium 4-[3-(4-hydroxyphenyl)-1,1-dioxo-2,1λ6-benzoxathiol-3-yl]phenolate?
sodium 4-[3-(4-hydroxyphenyl)-1,1-dioxo-2,1λ6-benzoxathiol-3-yl]phenolate has a molecular weight of 376.37 g/mol, XLogP of -0.52, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-[3-(4-hydroxyphenyl)-1,1-dioxo-2,1λ6-benzoxathiol-3-yl]phenolate is sourced from PubChem (CID 23686673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).