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

C19H14O5S — CID 4766

💊View drug profile → phenolsulfonphthalein
IUPAC4-[3-(4-hydroxyphenyl)-1,1-dioxo-2,1lambda6-benzoxathiol-3-yl]phenol
SMILESO=S1(=O)OC(c2ccc(O)cc2)(c2ccc(O)cc2)c2ccccc21
InChIInChI=1S/C19H14O5S/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
InChIKeyBELBBZDIHDAJOR-UHFFFAOYSA-N
MW354.38 g/mol
LogP3.11
Rot. Bonds2

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

4-[3-(4-hydroxyphenyl)-1,1-dioxo-2,1lambda6-benzoxathiol-3-yl]phenol (PubChem CID 4766) has the molecular formula C19H14O5S and a molecular weight of 354.38 g/mol. Its IUPAC name is 4-[3-(4-hydroxyphenyl)-1,1-dioxo-2,1lambda6-benzoxathiol-3-yl]phenol.

Molecular Properties

Compound Name4-[3-(4-hydroxyphenyl)-1,1-dioxo-2,1lambda6-benzoxathiol-3-yl]phenol
PubChem CID4766
Molecular FormulaC19H14O5S
Molecular Weight354.38 g/mol
Exact Mass354.06
IUPAC Name4-[3-(4-hydroxyphenyl)-1,1-dioxo-2,1lambda6-benzoxathiol-3-yl]phenol
SMILESO=S1(=O)OC(c2ccc(O)cc2)(c2ccc(O)cc2)c2ccccc21
InChIInChI=1S/C19H14O5S/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
InChIKeyBELBBZDIHDAJOR-UHFFFAOYSA-N
XLogP3.11
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.38
LogP ≤ 53.11
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

Bromophenol Blue
CID 8272
m-Cresol Purple
CID 73030
Xylenol Blue
CID 67172
Chlorophenol red
CID 20486
Thymol Blue
CID 65565
Pyrocatechol Violet
CID 66993
Cresol Red
CID 73013
Bromophenol Red
CID 76047
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
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

Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-hydroxyphenyl)-1,1-dioxo-2,1lambda6-benzoxathiol-3-yl]phenol?
The IUPAC name of 4-[3-(4-hydroxyphenyl)-1,1-dioxo-2,1lambda6-benzoxathiol-3-yl]phenol (CID 4766) is 4-[3-(4-hydroxyphenyl)-1,1-dioxo-2,1lambda6-benzoxathiol-3-yl]phenol.
What is the SMILES notation for 4-[3-(4-hydroxyphenyl)-1,1-dioxo-2,1lambda6-benzoxathiol-3-yl]phenol?
The canonical SMILES for 4-[3-(4-hydroxyphenyl)-1,1-dioxo-2,1lambda6-benzoxathiol-3-yl]phenol is O=S1(=O)OC(c2ccc(O)cc2)(c2ccc(O)cc2)c2ccccc21.
What is the InChIKey of 4-[3-(4-hydroxyphenyl)-1,1-dioxo-2,1lambda6-benzoxathiol-3-yl]phenol?
The InChIKey is BELBBZDIHDAJOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14O5S/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.
What are the key properties of 4-[3-(4-hydroxyphenyl)-1,1-dioxo-2,1lambda6-benzoxathiol-3-yl]phenol?
4-[3-(4-hydroxyphenyl)-1,1-dioxo-2,1lambda6-benzoxathiol-3-yl]phenol has a molecular weight of 354.38 g/mol, XLogP of 3.11, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-hydroxyphenyl)-1,1-dioxo-2,1lambda6-benzoxathiol-3-yl]phenol is sourced from PubChem (CID 4766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).