(2,4,6-tribromophenyl) 2,5-dimethoxybenzenesulfonate

C14H11Br3O5S — CID 138994822

IUPAC(2,4,6-tribromophenyl) 2,5-dimethoxybenzenesulfonate
SMILESCOc1ccc(OC)c(S(=O)(=O)Oc2c(Br)cc(Br)cc2Br)c1
InChIInChI=1S/C14H11Br3O5S/c1-20-9-3-4-12(21-2)13(7-9)23(18,19)22-14-10(16)5-8(15)6-11(14)17/h3-7H,1-2H3
InChIKeyJKQNNIGEYJLKQR-UHFFFAOYSA-N
MW531.02 g/mol
LogP4.76
Rot. Bonds5

About (2,4,6-tribromophenyl) 2,5-dimethoxybenzenesulfonate

(2,4,6-tribromophenyl) 2,5-dimethoxybenzenesulfonate (PubChem CID 138994822) has the molecular formula C14H11Br3O5S and a molecular weight of 531.02 g/mol. Its IUPAC name is (2,4,6-tribromophenyl) 2,5-dimethoxybenzenesulfonate.

Molecular Properties

Compound Name(2,4,6-tribromophenyl) 2,5-dimethoxybenzenesulfonate
PubChem CID138994822
Molecular FormulaC14H11Br3O5S
Molecular Weight531.02 g/mol
Exact Mass527.79
IUPAC Name(2,4,6-tribromophenyl) 2,5-dimethoxybenzenesulfonate
SMILESCOc1ccc(OC)c(S(=O)(=O)Oc2c(Br)cc(Br)cc2Br)c1
InChIInChI=1S/C14H11Br3O5S/c1-20-9-3-4-12(21-2)13(7-9)23(18,19)22-14-10(16)5-8(15)6-11(14)17/h3-7H,1-2H3
InChIKeyJKQNNIGEYJLKQR-UHFFFAOYSA-N
XLogP4.76
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.02
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2-bromo-4-methylphenyl) 2,5-dimethoxybenzenesulfonate
CID 26946866
(3-bromophenyl) 2,5-dimethoxybenzenesulfonate
CID 7574279
(4-chlorophenyl) 2,5-dimethoxybenzenesulfonate
CID 26946259
(2-chlorophenyl) 2,5-dimethoxybenzenesulfonate
CID 172894052
(4-cyanophenyl) 2,5-dimethoxybenzenesulfonate
CID 2804187
(2-bromo-4-tert-butyl-6-chlorophenyl) 5-bromo-2-methoxybenzenesulfonate
CID 2800338
ethyl 2,5-dimethoxybenzenesulfonate
CID 164678093
(4-ethylphenyl) 5-bromo-2-methoxybenzenesulfonate
CID 39845885
dibenzofuran-2-yl 2,5-dimethoxybenzenesulfonate
CID 2133595
N-[(5-bromo-2-methoxyphenyl)methyl]-2,5-dimethoxy-N-methylbenzenesulfonamide
CID 32941824
(2-methylquinolin-4-yl) 2,5-dimethoxybenzenesulfonate
CID 3982638
1,4-dimethoxy-2-(4-methoxyphenyl)sulfonylbenzene
CID 132609518

Frequently Asked Questions

What is the IUPAC name of (2,4,6-tribromophenyl) 2,5-dimethoxybenzenesulfonate?
The IUPAC name of (2,4,6-tribromophenyl) 2,5-dimethoxybenzenesulfonate (CID 138994822) is (2,4,6-tribromophenyl) 2,5-dimethoxybenzenesulfonate.
What is the SMILES notation for (2,4,6-tribromophenyl) 2,5-dimethoxybenzenesulfonate?
The canonical SMILES for (2,4,6-tribromophenyl) 2,5-dimethoxybenzenesulfonate is COc1ccc(OC)c(S(=O)(=O)Oc2c(Br)cc(Br)cc2Br)c1.
What is the InChIKey of (2,4,6-tribromophenyl) 2,5-dimethoxybenzenesulfonate?
The InChIKey is JKQNNIGEYJLKQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11Br3O5S/c1-20-9-3-4-12(21-2)13(7-9)23(18,19)22-14-10(16)5-8(15)6-11(14)17/h3-7H,1-2H3.
What are the key properties of (2,4,6-tribromophenyl) 2,5-dimethoxybenzenesulfonate?
(2,4,6-tribromophenyl) 2,5-dimethoxybenzenesulfonate has a molecular weight of 531.02 g/mol, XLogP of 4.76, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4,6-tribromophenyl) 2,5-dimethoxybenzenesulfonate is sourced from PubChem (CID 138994822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).