2-bromo-5-(4-methylphenyl)sulfonyloxybenzenesulfonic acid

C13H11BrO6S2 — CID 169336930

IUPAC2-bromo-5-(4-methylphenyl)sulfonyloxybenzenesulfonic acid
SMILESCc1ccc(S(=O)(=O)Oc2ccc(Br)c(S(=O)(=O)O)c2)cc1
InChIInChI=1S/C13H11BrO6S2/c1-9-2-5-11(6-3-9)22(18,19)20-10-4-7-12(14)13(8-10)21(15,16)17/h2-8H,1H3,(H,15,16,17)
InChIKeyUOAGYGSQTCXKID-UHFFFAOYSA-N
MW407.26 g/mol
LogP2.77
Rot. Bonds4

About 2-bromo-5-(4-methylphenyl)sulfonyloxybenzenesulfonic acid

2-bromo-5-(4-methylphenyl)sulfonyloxybenzenesulfonic acid (PubChem CID 169336930) has the molecular formula C13H11BrO6S2 and a molecular weight of 407.26 g/mol. Its IUPAC name is 2-bromo-5-(4-methylphenyl)sulfonyloxybenzenesulfonic acid.

Molecular Properties

Compound Name2-bromo-5-(4-methylphenyl)sulfonyloxybenzenesulfonic acid
PubChem CID169336930
Molecular FormulaC13H11BrO6S2
Molecular Weight407.26 g/mol
Exact Mass405.92
IUPAC Name2-bromo-5-(4-methylphenyl)sulfonyloxybenzenesulfonic acid
SMILESCc1ccc(S(=O)(=O)Oc2ccc(Br)c(S(=O)(=O)O)c2)cc1
InChIInChI=1S/C13H11BrO6S2/c1-9-2-5-11(6-3-9)22(18,19)20-10-4-7-12(14)13(8-10)21(15,16)17/h2-8H,1H3,(H,15,16,17)
InChIKeyUOAGYGSQTCXKID-UHFFFAOYSA-N
XLogP2.77
TPSA97.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.26
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

6-(4-methylphenyl)sulfonyloxynaphthalene-2-sulfonic acid
CID 22352895
[4-bromo-3-(bromomethyl)phenyl] 4-methylbenzenesulfonate
CID 87366574
2-azido-5-(4-methylphenyl)sulfonyloxybenzenesulfonic acid
CID 169326018
sodium;hydride;4-(4-methylphenyl)sulfonyloxybenzenesulfonic acid
CID 173121186
(4-methylsulfonylphenyl) 4-methylbenzenesulfonate
CID 20811037
N-ethylidenehydroxylamine;4-(4-methylphenyl)sulfonyloxybenzenesulfonic acid
CID 158855514
sodium 6-(4-methylphenyl)sulfonyloxynaphthalene-2-sulfonate
CID 23712166
5,6,7,8-tetrahydronaphthalen-2-yl 4-methylbenzenesulfonate
CID 10494583
(3-carbamoyl-4-hydroxyphenyl) 4-methylbenzenesulfonate
CID 46895395
(3,5-dimethylphenyl) 4-bromobenzenesulfonate
CID 2293592
[4-[2,4-bis-(4-methylphenyl)sulfonyloxybenzoyl]phenyl] 4-methylbenzenesulfonate
CID 54269064
phosphanyl 2-hydroxy-5-(4-methylphenyl)sulfonyloxybenzoate
CID 88673399

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-(4-methylphenyl)sulfonyloxybenzenesulfonic acid?
The IUPAC name of 2-bromo-5-(4-methylphenyl)sulfonyloxybenzenesulfonic acid (CID 169336930) is 2-bromo-5-(4-methylphenyl)sulfonyloxybenzenesulfonic acid.
What is the SMILES notation for 2-bromo-5-(4-methylphenyl)sulfonyloxybenzenesulfonic acid?
The canonical SMILES for 2-bromo-5-(4-methylphenyl)sulfonyloxybenzenesulfonic acid is Cc1ccc(S(=O)(=O)Oc2ccc(Br)c(S(=O)(=O)O)c2)cc1.
What is the InChIKey of 2-bromo-5-(4-methylphenyl)sulfonyloxybenzenesulfonic acid?
The InChIKey is UOAGYGSQTCXKID-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrO6S2/c1-9-2-5-11(6-3-9)22(18,19)20-10-4-7-12(14)13(8-10)21(15,16)17/h2-8H,1H3,(H,15,16,17).
What are the key properties of 2-bromo-5-(4-methylphenyl)sulfonyloxybenzenesulfonic acid?
2-bromo-5-(4-methylphenyl)sulfonyloxybenzenesulfonic acid has a molecular weight of 407.26 g/mol, XLogP of 2.77, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-(4-methylphenyl)sulfonyloxybenzenesulfonic acid is sourced from PubChem (CID 169336930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).