2,6-dibromo-4-[3-(3,5-dibromo-4-hydroxyphenyl)-1,1-dioxo-2,1lambda6-benzoxathiol-3-yl]phenol

C19H10Br4O5S — CID 8272

IUPAC2,6-dibromo-4-[3-(3,5-dibromo-4-hydroxyphenyl)-1,1-dioxo-2,1lambda6-benzoxathiol-3-yl]phenol
SMILESO=S1(=O)OC(c2cc(Br)c(O)c(Br)c2)(c2cc(Br)c(O)c(Br)c2)c2ccccc21
InChIInChI=1S/C19H10Br4O5S/c20-12-5-9(6-13(21)17(12)24)19(10-7-14(22)18(25)15(23)8-10)11-3-1-2-4-16(11)29(26,27)28-19/h1-8,24-25H
InChIKeyUDSAIICHUKSCKT-UHFFFAOYSA-N
MW669.97 g/mol
LogP6.16
Rot. Bonds2

About 2,6-dibromo-4-[3-(3,5-dibromo-4-hydroxyphenyl)-1,1-dioxo-2,1lambda6-benzoxathiol-3-yl]phenol

2,6-dibromo-4-[3-(3,5-dibromo-4-hydroxyphenyl)-1,1-dioxo-2,1lambda6-benzoxathiol-3-yl]phenol (PubChem CID 8272) has the molecular formula C19H10Br4O5S and a molecular weight of 669.97 g/mol. Its IUPAC name is 2,6-dibromo-4-[3-(3,5-dibromo-4-hydroxyphenyl)-1,1-dioxo-2,1lambda6-benzoxathiol-3-yl]phenol.

Molecular Properties

Compound Name2,6-dibromo-4-[3-(3,5-dibromo-4-hydroxyphenyl)-1,1-dioxo-2,1lambda6-benzoxathiol-3-yl]phenol
PubChem CID8272
Molecular FormulaC19H10Br4O5S
Molecular Weight669.97 g/mol
Exact Mass665.70
IUPAC Name2,6-dibromo-4-[3-(3,5-dibromo-4-hydroxyphenyl)-1,1-dioxo-2,1lambda6-benzoxathiol-3-yl]phenol
SMILESO=S1(=O)OC(c2cc(Br)c(O)c(Br)c2)(c2cc(Br)c(O)c(Br)c2)c2ccccc21
InChIInChI=1S/C19H10Br4O5S/c20-12-5-9(6-13(21)17(12)24)19(10-7-14(22)18(25)15(23)8-10)11-3-1-2-4-16(11)29(26,27)28-19/h1-8,24-25H
InChIKeyUDSAIICHUKSCKT-UHFFFAOYSA-N
XLogP6.16
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.97
LogP ≤ 56.16
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

Bromocresol Green
CID 6451
Phenol Red
CID 4766
Bromothymol Blue
CID 6450
Bromocresol Purple
CID 8273
Bromochlorophenol blue
CID 73120
Tetrabromophenol blue
CID 78159
Phenol Red sodium salt
CID 23686673
Bromophenol Red
CID 76047
3,4,5,6-Tetrabromophenolsulfonephthalein
CID 564972
Phenol, 4,4'-(2,2-dioxido-3H-1,2-benzoxathiol-3-ylidene)bis(2,6-dibromo-, sodium salt (1:1)
CID 3791690
2-[(3,5-Dibromo-4-hydroxyphenyl)(3,5-dibromo-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]benzenesulfonic acid
CID 112888
Bromoxylenol blue
CID 417069

Frequently Asked Questions

What is the IUPAC name of 2,6-dibromo-4-[3-(3,5-dibromo-4-hydroxyphenyl)-1,1-dioxo-2,1lambda6-benzoxathiol-3-yl]phenol?
The IUPAC name of 2,6-dibromo-4-[3-(3,5-dibromo-4-hydroxyphenyl)-1,1-dioxo-2,1lambda6-benzoxathiol-3-yl]phenol (CID 8272) is 2,6-dibromo-4-[3-(3,5-dibromo-4-hydroxyphenyl)-1,1-dioxo-2,1lambda6-benzoxathiol-3-yl]phenol.
What is the SMILES notation for 2,6-dibromo-4-[3-(3,5-dibromo-4-hydroxyphenyl)-1,1-dioxo-2,1lambda6-benzoxathiol-3-yl]phenol?
The canonical SMILES for 2,6-dibromo-4-[3-(3,5-dibromo-4-hydroxyphenyl)-1,1-dioxo-2,1lambda6-benzoxathiol-3-yl]phenol is O=S1(=O)OC(c2cc(Br)c(O)c(Br)c2)(c2cc(Br)c(O)c(Br)c2)c2ccccc21.
What is the InChIKey of 2,6-dibromo-4-[3-(3,5-dibromo-4-hydroxyphenyl)-1,1-dioxo-2,1lambda6-benzoxathiol-3-yl]phenol?
The InChIKey is UDSAIICHUKSCKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H10Br4O5S/c20-12-5-9(6-13(21)17(12)24)19(10-7-14(22)18(25)15(23)8-10)11-3-1-2-4-16(11)29(26,27)28-19/h1-8,24-25H.
What are the key properties of 2,6-dibromo-4-[3-(3,5-dibromo-4-hydroxyphenyl)-1,1-dioxo-2,1lambda6-benzoxathiol-3-yl]phenol?
2,6-dibromo-4-[3-(3,5-dibromo-4-hydroxyphenyl)-1,1-dioxo-2,1lambda6-benzoxathiol-3-yl]phenol has a molecular weight of 669.97 g/mol, XLogP of 6.16, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dibromo-4-[3-(3,5-dibromo-4-hydroxyphenyl)-1,1-dioxo-2,1lambda6-benzoxathiol-3-yl]phenol is sourced from PubChem (CID 8272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).