4-[4,5,6,7-tetrabromo-3-(4-hydroxyphenyl)-1,1-dioxo-2,1lambda6-benzoxathiol-3-yl]phenol

C19H10Br4O5S — CID 564972

IUPAC4-[4,5,6,7-tetrabromo-3-(4-hydroxyphenyl)-1,1-dioxo-2,1lambda6-benzoxathiol-3-yl]phenol
SMILESO=S1(=O)OC(c2ccc(O)cc2)(c2ccc(O)cc2)c2c(Br)c(Br)c(Br)c(Br)c21
InChIInChI=1S/C19H10Br4O5S/c20-14-13-18(17(23)16(22)15(14)21)29(26,27)28-19(13,9-1-5-11(24)6-2-9)10-3-7-12(25)8-4-10/h1-8,24-25H
InChIKeyARVZQGSXIKSAAY-UHFFFAOYSA-N
MW669.97 g/mol
LogP6.16
Rot. Bonds2

About 4-[4,5,6,7-tetrabromo-3-(4-hydroxyphenyl)-1,1-dioxo-2,1lambda6-benzoxathiol-3-yl]phenol

4-[4,5,6,7-tetrabromo-3-(4-hydroxyphenyl)-1,1-dioxo-2,1lambda6-benzoxathiol-3-yl]phenol (PubChem CID 564972) has the molecular formula C19H10Br4O5S and a molecular weight of 669.97 g/mol. Its IUPAC name is 4-[4,5,6,7-tetrabromo-3-(4-hydroxyphenyl)-1,1-dioxo-2,1lambda6-benzoxathiol-3-yl]phenol.

Molecular Properties

Compound Name4-[4,5,6,7-tetrabromo-3-(4-hydroxyphenyl)-1,1-dioxo-2,1lambda6-benzoxathiol-3-yl]phenol
PubChem CID564972
Molecular FormulaC19H10Br4O5S
Molecular Weight669.97 g/mol
Exact Mass665.70
IUPAC Name4-[4,5,6,7-tetrabromo-3-(4-hydroxyphenyl)-1,1-dioxo-2,1lambda6-benzoxathiol-3-yl]phenol
SMILESO=S1(=O)OC(c2ccc(O)cc2)(c2ccc(O)cc2)c2c(Br)c(Br)c(Br)c(Br)c21
InChIInChI=1S/C19H10Br4O5S/c20-14-13-18(17(23)16(22)15(14)21)29(26,27)28-19(13,9-1-5-11(24)6-2-9)10-3-7-12(25)8-4-10/h1-8,24-25H
InChIKeyARVZQGSXIKSAAY-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': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze 4-[4,5,6,7-tetrabromo-3-(4-hydroxyphenyl)-1,1-dioxo-2,1lambda6-benzoxathiol-3-yl]phenol with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[4,5,6,7-tetrabromo-3-(4-hydroxyphenyl)-1,1-dioxo-2,1lambda6-benzoxathiol-3-yl]phenol?
The IUPAC name of 4-[4,5,6,7-tetrabromo-3-(4-hydroxyphenyl)-1,1-dioxo-2,1lambda6-benzoxathiol-3-yl]phenol (CID 564972) is 4-[4,5,6,7-tetrabromo-3-(4-hydroxyphenyl)-1,1-dioxo-2,1lambda6-benzoxathiol-3-yl]phenol.
What is the SMILES notation for 4-[4,5,6,7-tetrabromo-3-(4-hydroxyphenyl)-1,1-dioxo-2,1lambda6-benzoxathiol-3-yl]phenol?
The canonical SMILES for 4-[4,5,6,7-tetrabromo-3-(4-hydroxyphenyl)-1,1-dioxo-2,1lambda6-benzoxathiol-3-yl]phenol is O=S1(=O)OC(c2ccc(O)cc2)(c2ccc(O)cc2)c2c(Br)c(Br)c(Br)c(Br)c21.
What is the InChIKey of 4-[4,5,6,7-tetrabromo-3-(4-hydroxyphenyl)-1,1-dioxo-2,1lambda6-benzoxathiol-3-yl]phenol?
The InChIKey is ARVZQGSXIKSAAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H10Br4O5S/c20-14-13-18(17(23)16(22)15(14)21)29(26,27)28-19(13,9-1-5-11(24)6-2-9)10-3-7-12(25)8-4-10/h1-8,24-25H.
What are the key properties of 4-[4,5,6,7-tetrabromo-3-(4-hydroxyphenyl)-1,1-dioxo-2,1lambda6-benzoxathiol-3-yl]phenol?
4-[4,5,6,7-tetrabromo-3-(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 4-[4,5,6,7-tetrabromo-3-(4-hydroxyphenyl)-1,1-dioxo-2,1lambda6-benzoxathiol-3-yl]phenol is sourced from PubChem (CID 564972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).