sodium 4-[3-(4-hydroxy-3-methylphenyl)-1,1-dioxo-2,1λ6-benzoxathiol-3-yl]-2-methylphenolate

C21H17NaO5S — CID 23692294

IUPACsodium 4-[3-(4-hydroxy-3-methylphenyl)-1,1-dioxo-2,1λ6-benzoxathiol-3-yl]-2-methylphenolate
SMILESCc1cc(C2(c3ccc(O)c(C)c3)OS(=O)(=O)c3ccccc32)ccc1[O-].[Na+]
InChIInChI=1S/C21H18O5S.Na/c1-13-11-15(7-9-18(13)22)21(16-8-10-19(23)14(2)12-16)17-5-3-4-6-20(17)27(24,25)26-21;/h3-12,22-23H,1-2H3;/q;+1/p-1
InChIKeyFMKJVYROEYMYFV-UHFFFAOYSA-M
MW404.42 g/mol
LogP0.10
Rot. Bonds2

About sodium 4-[3-(4-hydroxy-3-methylphenyl)-1,1-dioxo-2,1λ6-benzoxathiol-3-yl]-2-methylphenolate

sodium 4-[3-(4-hydroxy-3-methylphenyl)-1,1-dioxo-2,1λ6-benzoxathiol-3-yl]-2-methylphenolate (PubChem CID 23692294) has the molecular formula C21H17NaO5S and a molecular weight of 404.42 g/mol. Its IUPAC name is sodium 4-[3-(4-hydroxy-3-methylphenyl)-1,1-dioxo-2,1λ6-benzoxathiol-3-yl]-2-methylphenolate.

Molecular Properties

Compound Namesodium 4-[3-(4-hydroxy-3-methylphenyl)-1,1-dioxo-2,1λ6-benzoxathiol-3-yl]-2-methylphenolate
PubChem CID23692294
Molecular FormulaC21H17NaO5S
Molecular Weight404.42 g/mol
Exact Mass404.07
IUPAC Namesodium 4-[3-(4-hydroxy-3-methylphenyl)-1,1-dioxo-2,1λ6-benzoxathiol-3-yl]-2-methylphenolate
SMILESCc1cc(C2(c3ccc(O)c(C)c3)OS(=O)(=O)c3ccccc32)ccc1[O-].[Na+]
InChIInChI=1S/C21H18O5S.Na/c1-13-11-15(7-9-18(13)22)21(16-8-10-19(23)14(2)12-16)17-5-3-4-6-20(17)27(24,25)26-21;/h3-12,22-23H,1-2H3;/q;+1/p-1
InChIKeyFMKJVYROEYMYFV-UHFFFAOYSA-M
XLogP0.10
TPSA86.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.42
LogP ≤ 50.10
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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Related Compounds

Phenol Red
CID 4766
m-Cresol Purple
CID 73030
Bromocresol Purple
CID 8273
Thymol Blue
CID 65565
Xylenol Blue
CID 67172
Pyrocatechol Violet
CID 66993
Cresol Red
CID 73013
Phenol Red sodium salt
CID 23686673
Iodophenol blue
CID 78158
Sodium hydrogen 4,4'-(3H-2,1-benzoxathiol-3-ylidene)bis(5-methyl-2-(1-methylethyl)phenolate) S,S-dioxide
CID 23692293
Bis(4-hydroxyphenyl)(2-(phenoxysulfonyl)phenyl)methane
CID 130780
sodium;2-[(Z)-(4-hydroxy-3-methylphenyl)-(3-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]benzenesulfonate
CID 6163909

Frequently Asked Questions

What is the IUPAC name of sodium 4-[3-(4-hydroxy-3-methylphenyl)-1,1-dioxo-2,1λ6-benzoxathiol-3-yl]-2-methylphenolate?
The IUPAC name of sodium 4-[3-(4-hydroxy-3-methylphenyl)-1,1-dioxo-2,1λ6-benzoxathiol-3-yl]-2-methylphenolate (CID 23692294) is sodium 4-[3-(4-hydroxy-3-methylphenyl)-1,1-dioxo-2,1λ6-benzoxathiol-3-yl]-2-methylphenolate.
What is the SMILES notation for sodium 4-[3-(4-hydroxy-3-methylphenyl)-1,1-dioxo-2,1λ6-benzoxathiol-3-yl]-2-methylphenolate?
The canonical SMILES for sodium 4-[3-(4-hydroxy-3-methylphenyl)-1,1-dioxo-2,1λ6-benzoxathiol-3-yl]-2-methylphenolate is Cc1cc(C2(c3ccc(O)c(C)c3)OS(=O)(=O)c3ccccc32)ccc1[O-].[Na+].
What is the InChIKey of sodium 4-[3-(4-hydroxy-3-methylphenyl)-1,1-dioxo-2,1λ6-benzoxathiol-3-yl]-2-methylphenolate?
The InChIKey is FMKJVYROEYMYFV-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H18O5S.Na/c1-13-11-15(7-9-18(13)22)21(16-8-10-19(23)14(2)12-16)17-5-3-4-6-20(17)27(24,25)26-21;/h3-12,22-23H,1-2H3;/q;+1/p-1.
What are the key properties of sodium 4-[3-(4-hydroxy-3-methylphenyl)-1,1-dioxo-2,1λ6-benzoxathiol-3-yl]-2-methylphenolate?
sodium 4-[3-(4-hydroxy-3-methylphenyl)-1,1-dioxo-2,1λ6-benzoxathiol-3-yl]-2-methylphenolate has a molecular weight of 404.42 g/mol, XLogP of 0.10, 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-hydroxy-3-methylphenyl)-1,1-dioxo-2,1λ6-benzoxathiol-3-yl]-2-methylphenolate is sourced from PubChem (CID 23692294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).