(2-methoxy-4-methylphenyl) 4-bromo-3-methylbenzenesulfonate

C15H15BrO4S — CID 30327307

IUPAC(2-methoxy-4-methylphenyl) 4-bromo-3-methylbenzenesulfonate
SMILESCOc1cc(C)ccc1OS(=O)(=O)c1ccc(Br)c(C)c1
InChIInChI=1S/C15H15BrO4S/c1-10-4-7-14(15(8-10)19-3)20-21(17,18)12-5-6-13(16)11(2)9-12/h4-9H,1-3H3
InChIKeyUNIQZQFDZWKKLE-UHFFFAOYSA-N
MW371.25 g/mol
LogP3.84
Rot. Bonds4

About (2-methoxy-4-methylphenyl) 4-bromo-3-methylbenzenesulfonate

(2-methoxy-4-methylphenyl) 4-bromo-3-methylbenzenesulfonate (PubChem CID 30327307) has the molecular formula C15H15BrO4S and a molecular weight of 371.25 g/mol. Its IUPAC name is (2-methoxy-4-methylphenyl) 4-bromo-3-methylbenzenesulfonate.

Molecular Properties

Compound Name(2-methoxy-4-methylphenyl) 4-bromo-3-methylbenzenesulfonate
PubChem CID30327307
Molecular FormulaC15H15BrO4S
Molecular Weight371.25 g/mol
Exact Mass369.99
IUPAC Name(2-methoxy-4-methylphenyl) 4-bromo-3-methylbenzenesulfonate
SMILESCOc1cc(C)ccc1OS(=O)(=O)c1ccc(Br)c(C)c1
InChIInChI=1S/C15H15BrO4S/c1-10-4-7-14(15(8-10)19-3)20-21(17,18)12-5-6-13(16)11(2)9-12/h4-9H,1-3H3
InChIKeyUNIQZQFDZWKKLE-UHFFFAOYSA-N
XLogP3.84
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.25
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2-methoxy-4-methylphenyl) 4-bromo-3-methylbenzenesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2-methoxy-4-methylphenyl) 3-methyl-4-propan-2-yloxybenzenesulfonate
CID 39620585
4-bromo-N-(2-methoxy-4-methylphenyl)-3-methylbenzenesulfonamide
CID 60534380
(2-methoxy-4-methylphenyl) 3-chloro-4-cyanobenzenesulfonate
CID 60538361
(2-bromophenyl) 3,4-dimethoxybenzenesulfonate
CID 7574268
(2,4-dichlorophenyl) 4-methoxy-3-methylbenzenesulfonate
CID 2193492
[(E)-[(2E)-2-[3-methoxy-4-(4-methylphenyl)sulfonyloxyphenyl]sulfonyloxyiminoethylidene]amino] 3-methoxy-4-(4-methylphenyl)sulfonyloxybenzenesulfonate
CID 20811104
(2-carbamoylphenyl) 4-bromo-3-methylbenzenesulfonate
CID 40604633
(2-chloro-5-methylphenyl) 2-bromo-4,5-dimethoxybenzenesulfonate
CID 27664128
(2,5-dimethylphenyl) 2,5-dibromobenzenesulfonate
CID 21210257
(2,4-dimethylphenyl) 3,4-diaminobenzenesulfonate
CID 23347909
(2-bromo-4-methylphenyl) 2,5-dimethoxybenzenesulfonate
CID 26946866
(2-methoxy-4-methylphenyl) 2,3,4-trifluorobenzenesulfonate
CID 30327256

Frequently Asked Questions

What is the IUPAC name of (2-methoxy-4-methylphenyl) 4-bromo-3-methylbenzenesulfonate?
The IUPAC name of (2-methoxy-4-methylphenyl) 4-bromo-3-methylbenzenesulfonate (CID 30327307) is (2-methoxy-4-methylphenyl) 4-bromo-3-methylbenzenesulfonate.
What is the SMILES notation for (2-methoxy-4-methylphenyl) 4-bromo-3-methylbenzenesulfonate?
The canonical SMILES for (2-methoxy-4-methylphenyl) 4-bromo-3-methylbenzenesulfonate is COc1cc(C)ccc1OS(=O)(=O)c1ccc(Br)c(C)c1.
What is the InChIKey of (2-methoxy-4-methylphenyl) 4-bromo-3-methylbenzenesulfonate?
The InChIKey is UNIQZQFDZWKKLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrO4S/c1-10-4-7-14(15(8-10)19-3)20-21(17,18)12-5-6-13(16)11(2)9-12/h4-9H,1-3H3.
What are the key properties of (2-methoxy-4-methylphenyl) 4-bromo-3-methylbenzenesulfonate?
(2-methoxy-4-methylphenyl) 4-bromo-3-methylbenzenesulfonate has a molecular weight of 371.25 g/mol, XLogP of 3.84, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methoxy-4-methylphenyl) 4-bromo-3-methylbenzenesulfonate is sourced from PubChem (CID 30327307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).