sodium 4-[3-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)-1,1-dioxo-2,1λ6-benzoxathiol-3-yl]-5-methyl-2-propan-2-ylphenolate

C27H29NaO5S — CID 23692293

IUPACsodium 4-[3-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)-1,1-dioxo-2,1λ6-benzoxathiol-3-yl]-5-methyl-2-propan-2-ylphenolate
SMILESCc1cc([O-])c(C(C)C)cc1C1(c2cc(C(C)C)c(O)cc2C)OS(=O)(=O)c2ccccc21.[Na+]
InChIInChI=1S/C27H30O5S.Na/c1-15(2)19-13-22(17(5)11-24(19)28)27(21-9-7-8-10-26(21)33(30,31)32-27)23-14-20(16(3)4)25(29)12-18(23)6;/h7-16,28-29H,1-6H3;/q;+1/p-1
InChIKeyBAVBEHWEOJMHDS-UHFFFAOYSA-M
MW488.58 g/mol
LogP2.34
Rot. Bonds4

About sodium 4-[3-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)-1,1-dioxo-2,1λ6-benzoxathiol-3-yl]-5-methyl-2-propan-2-ylphenolate

sodium 4-[3-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)-1,1-dioxo-2,1λ6-benzoxathiol-3-yl]-5-methyl-2-propan-2-ylphenolate (PubChem CID 23692293) has the molecular formula C27H29NaO5S and a molecular weight of 488.58 g/mol. Its IUPAC name is sodium 4-[3-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)-1,1-dioxo-2,1λ6-benzoxathiol-3-yl]-5-methyl-2-propan-2-ylphenolate.

Molecular Properties

Compound Namesodium 4-[3-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)-1,1-dioxo-2,1λ6-benzoxathiol-3-yl]-5-methyl-2-propan-2-ylphenolate
PubChem CID23692293
Molecular FormulaC27H29NaO5S
Molecular Weight488.58 g/mol
Exact Mass488.16
IUPAC Namesodium 4-[3-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)-1,1-dioxo-2,1λ6-benzoxathiol-3-yl]-5-methyl-2-propan-2-ylphenolate
SMILESCc1cc([O-])c(C(C)C)cc1C1(c2cc(C(C)C)c(O)cc2C)OS(=O)(=O)c2ccccc21.[Na+]
InChIInChI=1S/C27H30O5S.Na/c1-15(2)19-13-22(17(5)11-24(19)28)27(21-9-7-8-10-26(21)33(30,31)32-27)23-14-20(16(3)4)25(29)12-18(23)6;/h7-16,28-29H,1-6H3;/q;+1/p-1
InChIKeyBAVBEHWEOJMHDS-UHFFFAOYSA-M
XLogP2.34
TPSA86.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.58
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze sodium 4-[3-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)-1,1-dioxo-2,1λ6-benzoxathiol-3-yl]-5-methyl-2-propan-2-ylphenolate with MolForge

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

Launch Full Analysis

Related Compounds

Phenol Red
CID 4766
m-Cresol Purple
CID 73030
Bromothymol Blue
CID 6450
Thymol Blue
CID 65565
Xylenol Blue
CID 67172
Pyrocatechol Violet
CID 66993
Cresol Red
CID 73013
Phenol Red sodium salt
CID 23686673
Phenol, 4,4'-(1,1-dioxido-3H-2,1-benzoxathiol-3-ylidene)bis(2-methyl-, sodium salt (1:1)
CID 23692294
7-Hydroxy-2-naphthyl 2-methylbenzenesulfonate
CID 1731992
Bromoxylenol blue
CID 417069
2-{[4-Hydroxy-2-methyl-5-(methylethyl)phenyl][2-methyl-5-(methylethyl)-4-oxocy clohexa-2,5-dienylidene]methyl}benzenesulfonic acid
CID 5833798

Frequently Asked Questions

What is the IUPAC name of sodium 4-[3-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)-1,1-dioxo-2,1λ6-benzoxathiol-3-yl]-5-methyl-2-propan-2-ylphenolate?
The IUPAC name of sodium 4-[3-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)-1,1-dioxo-2,1λ6-benzoxathiol-3-yl]-5-methyl-2-propan-2-ylphenolate (CID 23692293) is sodium 4-[3-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)-1,1-dioxo-2,1λ6-benzoxathiol-3-yl]-5-methyl-2-propan-2-ylphenolate.
What is the SMILES notation for sodium 4-[3-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)-1,1-dioxo-2,1λ6-benzoxathiol-3-yl]-5-methyl-2-propan-2-ylphenolate?
The canonical SMILES for sodium 4-[3-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)-1,1-dioxo-2,1λ6-benzoxathiol-3-yl]-5-methyl-2-propan-2-ylphenolate is Cc1cc([O-])c(C(C)C)cc1C1(c2cc(C(C)C)c(O)cc2C)OS(=O)(=O)c2ccccc21.[Na+].
What is the InChIKey of sodium 4-[3-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)-1,1-dioxo-2,1λ6-benzoxathiol-3-yl]-5-methyl-2-propan-2-ylphenolate?
The InChIKey is BAVBEHWEOJMHDS-UHFFFAOYSA-M. The full InChI is InChI=1S/C27H30O5S.Na/c1-15(2)19-13-22(17(5)11-24(19)28)27(21-9-7-8-10-26(21)33(30,31)32-27)23-14-20(16(3)4)25(29)12-18(23)6;/h7-16,28-29H,1-6H3;/q;+1/p-1.
What are the key properties of sodium 4-[3-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)-1,1-dioxo-2,1λ6-benzoxathiol-3-yl]-5-methyl-2-propan-2-ylphenolate?
sodium 4-[3-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)-1,1-dioxo-2,1λ6-benzoxathiol-3-yl]-5-methyl-2-propan-2-ylphenolate has a molecular weight of 488.58 g/mol, XLogP of 2.34, 4 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-2-methyl-5-propan-2-ylphenyl)-1,1-dioxo-2,1λ6-benzoxathiol-3-yl]-5-methyl-2-propan-2-ylphenolate is sourced from PubChem (CID 23692293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).