(4-methoxyphenyl) 4-bromo-2-chlorobenzenesulfonate

C13H10BrClO4S — CID 30325304

IUPAC(4-methoxyphenyl) 4-bromo-2-chlorobenzenesulfonate
SMILESCOc1ccc(OS(=O)(=O)c2ccc(Br)cc2Cl)cc1
InChIInChI=1S/C13H10BrClO4S/c1-18-10-3-5-11(6-4-10)19-20(16,17)13-7-2-9(14)8-12(13)15/h2-8H,1H3
InChIKeyBZACIHVHQPCFSQ-UHFFFAOYSA-N
MW377.64 g/mol
LogP3.88
Rot. Bonds4

About (4-methoxyphenyl) 4-bromo-2-chlorobenzenesulfonate

(4-methoxyphenyl) 4-bromo-2-chlorobenzenesulfonate (PubChem CID 30325304) has the molecular formula C13H10BrClO4S and a molecular weight of 377.64 g/mol. Its IUPAC name is (4-methoxyphenyl) 4-bromo-2-chlorobenzenesulfonate.

Molecular Properties

Compound Name(4-methoxyphenyl) 4-bromo-2-chlorobenzenesulfonate
PubChem CID30325304
Molecular FormulaC13H10BrClO4S
Molecular Weight377.64 g/mol
Exact Mass375.92
IUPAC Name(4-methoxyphenyl) 4-bromo-2-chlorobenzenesulfonate
SMILESCOc1ccc(OS(=O)(=O)c2ccc(Br)cc2Cl)cc1
InChIInChI=1S/C13H10BrClO4S/c1-18-10-3-5-11(6-4-10)19-20(16,17)13-7-2-9(14)8-12(13)15/h2-8H,1H3
InChIKeyBZACIHVHQPCFSQ-UHFFFAOYSA-N
XLogP3.88
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.64
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4-methoxyphenyl) 2-chloro-4-fluorobenzenesulfonate
CID 47154507
(4-propanoylphenyl) 4-bromo-2-chlorobenzenesulfonate
CID 26948472
4-bromo-2-chloro-N-(2,4-dimethoxyphenyl)benzenesulfonamide
CID 7514398
4-bromo-2-chloro-N-(3,5-dimethoxyphenyl)benzenesulfonamide
CID 7939100
(4-acetyl-2-methoxyphenyl) 4-bromo-2-chlorobenzenesulfonate
CID 30327692
4-bromo-2-chloro-1-methylsulfonylbenzene
CID 23093061
(4-methoxyphenyl) 5-bromo-2,4-dimethylbenzenesulfonate
CID 146147483
4-bromo-2-chloro-N-[(2,4-dimethoxyphenyl)methyl]-N-methylbenzenesulfonamide
CID 30329505
(4-ethylphenyl) 5-bromo-2-methoxybenzenesulfonate
CID 39845885
[3-(tetrazol-1-yl)phenyl] 4-bromo-2-chlorobenzenesulfonate
CID 26942780
(2-oxochromen-7-yl) 2-chloro-4-methylbenzenesulfonate
CID 32674193
(4-chlorophenyl) 2,5-dimethoxybenzenesulfonate
CID 26946259

Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl) 4-bromo-2-chlorobenzenesulfonate?
The IUPAC name of (4-methoxyphenyl) 4-bromo-2-chlorobenzenesulfonate (CID 30325304) is (4-methoxyphenyl) 4-bromo-2-chlorobenzenesulfonate.
What is the SMILES notation for (4-methoxyphenyl) 4-bromo-2-chlorobenzenesulfonate?
The canonical SMILES for (4-methoxyphenyl) 4-bromo-2-chlorobenzenesulfonate is COc1ccc(OS(=O)(=O)c2ccc(Br)cc2Cl)cc1.
What is the InChIKey of (4-methoxyphenyl) 4-bromo-2-chlorobenzenesulfonate?
The InChIKey is BZACIHVHQPCFSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrClO4S/c1-18-10-3-5-11(6-4-10)19-20(16,17)13-7-2-9(14)8-12(13)15/h2-8H,1H3.
What are the key properties of (4-methoxyphenyl) 4-bromo-2-chlorobenzenesulfonate?
(4-methoxyphenyl) 4-bromo-2-chlorobenzenesulfonate has a molecular weight of 377.64 g/mol, XLogP of 3.88, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxyphenyl) 4-bromo-2-chlorobenzenesulfonate is sourced from PubChem (CID 30325304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).