(3,5-dimethylphenyl) 4-bromobenzenesulfonate

C14H13BrO3S — CID 2293592

IUPAC(3,5-dimethylphenyl) 4-bromobenzenesulfonate
SMILESCc1cc(C)cc(OS(=O)(=O)c2ccc(Br)cc2)c1
InChIInChI=1S/C14H13BrO3S/c1-10-7-11(2)9-13(8-10)18-19(16,17)14-5-3-12(15)4-6-14/h3-9H,1-2H3
InChIKeyGSELEUUNVIWOOF-UHFFFAOYSA-N
MW341.23 g/mol
LogP3.83
Rot. Bonds3

About (3,5-dimethylphenyl) 4-bromobenzenesulfonate

(3,5-dimethylphenyl) 4-bromobenzenesulfonate (PubChem CID 2293592) has the molecular formula C14H13BrO3S and a molecular weight of 341.23 g/mol. Its IUPAC name is (3,5-dimethylphenyl) 4-bromobenzenesulfonate.

Molecular Properties

Compound Name(3,5-dimethylphenyl) 4-bromobenzenesulfonate
PubChem CID2293592
Molecular FormulaC14H13BrO3S
Molecular Weight341.23 g/mol
Exact Mass339.98
IUPAC Name(3,5-dimethylphenyl) 4-bromobenzenesulfonate
SMILESCc1cc(C)cc(OS(=O)(=O)c2ccc(Br)cc2)c1
InChIInChI=1S/C14H13BrO3S/c1-10-7-11(2)9-13(8-10)18-19(16,17)14-5-3-12(15)4-6-14/h3-9H,1-2H3
InChIKeyGSELEUUNVIWOOF-UHFFFAOYSA-N
XLogP3.83
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.23
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3,5-dimethylphenyl) 4-(2-methoxyethoxy)benzenesulfonate
CID 35294104
(3,5-dimethylphenyl) 2-bromo-4-methylbenzenesulfonate
CID 52567574
(3-methylphenyl) 4-aminobenzenesulfonate
CID 86251881
[3-methyl-5-[(4-methylphenyl)sulfonylamino]phenyl] benzenesulfonate
CID 23206315
[3-[[3-(benzenesulfonyloxy)-5-methylphenyl]carbamoylamino]-5-methylphenyl] benzenesulfonate
CID 142536490
ethyl 4-(4-bromophenyl)sulfonyloxybenzoate
CID 40554211
4-(4-bromophenoxy)-N-(3,5-dimethylphenyl)benzenesulfonamide
CID 25035913
(7-aminonaphthalen-2-yl) 4-methylbenzenesulfonate
CID 58655980
(2-acetyl-4-bromophenyl) 4-methylbenzenesulfonate
CID 3827839
[4-bromo-3-(bromomethyl)phenyl] 4-methylbenzenesulfonate
CID 87366574
2-bromo-5-(4-methylphenyl)sulfonyloxybenzenesulfonic acid
CID 169336930
(5-bromo-2-pyridinyl) 4-methylbenzenesulfonate
CID 52921066

Frequently Asked Questions

What is the IUPAC name of (3,5-dimethylphenyl) 4-bromobenzenesulfonate?
The IUPAC name of (3,5-dimethylphenyl) 4-bromobenzenesulfonate (CID 2293592) is (3,5-dimethylphenyl) 4-bromobenzenesulfonate.
What is the SMILES notation for (3,5-dimethylphenyl) 4-bromobenzenesulfonate?
The canonical SMILES for (3,5-dimethylphenyl) 4-bromobenzenesulfonate is Cc1cc(C)cc(OS(=O)(=O)c2ccc(Br)cc2)c1.
What is the InChIKey of (3,5-dimethylphenyl) 4-bromobenzenesulfonate?
The InChIKey is GSELEUUNVIWOOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrO3S/c1-10-7-11(2)9-13(8-10)18-19(16,17)14-5-3-12(15)4-6-14/h3-9H,1-2H3.
What are the key properties of (3,5-dimethylphenyl) 4-bromobenzenesulfonate?
(3,5-dimethylphenyl) 4-bromobenzenesulfonate has a molecular weight of 341.23 g/mol, XLogP of 3.83, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dimethylphenyl) 4-bromobenzenesulfonate is sourced from PubChem (CID 2293592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).