[4-bromo-3-(bromomethyl)phenyl] 4-methylbenzenesulfonate

C14H12Br2O3S — CID 87366574

IUPAC[4-bromo-3-(bromomethyl)phenyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2ccc(Br)c(CBr)c2)cc1
InChIInChI=1S/C14H12Br2O3S/c1-10-2-5-13(6-3-10)20(17,18)19-12-4-7-14(16)11(8-12)9-15/h2-8H,9H2,1H3
InChIKeyRGASGXVHUVPQHV-UHFFFAOYSA-N
MW420.12 g/mol
LogP4.42
Rot. Bonds4

About [4-bromo-3-(bromomethyl)phenyl] 4-methylbenzenesulfonate

[4-bromo-3-(bromomethyl)phenyl] 4-methylbenzenesulfonate (PubChem CID 87366574) has the molecular formula C14H12Br2O3S and a molecular weight of 420.12 g/mol. Its IUPAC name is [4-bromo-3-(bromomethyl)phenyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[4-bromo-3-(bromomethyl)phenyl] 4-methylbenzenesulfonate
PubChem CID87366574
Molecular FormulaC14H12Br2O3S
Molecular Weight420.12 g/mol
Exact Mass417.89
IUPAC Name[4-bromo-3-(bromomethyl)phenyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2ccc(Br)c(CBr)c2)cc1
InChIInChI=1S/C14H12Br2O3S/c1-10-2-5-13(6-3-10)20(17,18)19-12-4-7-14(16)11(8-12)9-15/h2-8H,9H2,1H3
InChIKeyRGASGXVHUVPQHV-UHFFFAOYSA-N
XLogP4.42
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.12
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-5-(4-methylphenyl)sulfonyloxybenzenesulfonic acid
CID 169336930
5,6,7,8-tetrahydronaphthalen-2-yl 4-methylbenzenesulfonate
CID 10494583
(4-methylsulfonylphenyl) 4-methylbenzenesulfonate
CID 20811037
sodium 6-(4-methylphenyl)sulfonyloxynaphthalene-2-sulfonate
CID 23712166
6-(4-methylphenyl)sulfonyloxynaphthalene-2-sulfonic acid
CID 22352895
(3-ethylphenyl) 4-methylbenzenesulfonate
CID 18424481
[3-(2-methylpropyl)phenyl] 4-methylbenzenesulfonate
CID 87697587
(3,5-dimethylphenyl) 4-bromobenzenesulfonate
CID 2293592
[4-[(3-methylphenyl)sulfamoyl]phenyl] 4-methylbenzenesulfonate
CID 20705329
(7-aminonaphthalen-2-yl) 4-methylbenzenesulfonate
CID 58655980
sodium;hydride;4-(4-methylphenyl)sulfonyloxybenzenesulfonic acid
CID 173121186
(3-carbamoyl-4-hydroxyphenyl) 4-methylbenzenesulfonate
CID 46895395

Frequently Asked Questions

What is the IUPAC name of [4-bromo-3-(bromomethyl)phenyl] 4-methylbenzenesulfonate?
The IUPAC name of [4-bromo-3-(bromomethyl)phenyl] 4-methylbenzenesulfonate (CID 87366574) is [4-bromo-3-(bromomethyl)phenyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [4-bromo-3-(bromomethyl)phenyl] 4-methylbenzenesulfonate?
The canonical SMILES for [4-bromo-3-(bromomethyl)phenyl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)Oc2ccc(Br)c(CBr)c2)cc1.
What is the InChIKey of [4-bromo-3-(bromomethyl)phenyl] 4-methylbenzenesulfonate?
The InChIKey is RGASGXVHUVPQHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12Br2O3S/c1-10-2-5-13(6-3-10)20(17,18)19-12-4-7-14(16)11(8-12)9-15/h2-8H,9H2,1H3.
What are the key properties of [4-bromo-3-(bromomethyl)phenyl] 4-methylbenzenesulfonate?
[4-bromo-3-(bromomethyl)phenyl] 4-methylbenzenesulfonate has a molecular weight of 420.12 g/mol, XLogP of 4.42, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-bromo-3-(bromomethyl)phenyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 87366574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).