(4-methoxyphenyl) 5-bromo-2,4-dimethylbenzenesulfonate

C15H15BrO4S — CID 146147483

IUPAC(4-methoxyphenyl) 5-bromo-2,4-dimethylbenzenesulfonate
SMILESCOc1ccc(OS(=O)(=O)c2cc(Br)c(C)cc2C)cc1
InChIInChI=1S/C15H15BrO4S/c1-10-8-11(2)15(9-14(10)16)21(17,18)20-13-6-4-12(19-3)5-7-13/h4-9H,1-3H3
InChIKeyCMDJYLWFXXLWFV-UHFFFAOYSA-N
MW371.25 g/mol
LogP3.84
Rot. Bonds4

About (4-methoxyphenyl) 5-bromo-2,4-dimethylbenzenesulfonate

(4-methoxyphenyl) 5-bromo-2,4-dimethylbenzenesulfonate (PubChem CID 146147483) has the molecular formula C15H15BrO4S and a molecular weight of 371.25 g/mol. Its IUPAC name is (4-methoxyphenyl) 5-bromo-2,4-dimethylbenzenesulfonate.

Molecular Properties

Compound Name(4-methoxyphenyl) 5-bromo-2,4-dimethylbenzenesulfonate
PubChem CID146147483
Molecular FormulaC15H15BrO4S
Molecular Weight371.25 g/mol
Exact Mass369.99
IUPAC Name(4-methoxyphenyl) 5-bromo-2,4-dimethylbenzenesulfonate
SMILESCOc1ccc(OS(=O)(=O)c2cc(Br)c(C)cc2C)cc1
InChIInChI=1S/C15H15BrO4S/c1-10-8-11(2)15(9-14(10)16)21(17,18)20-13-6-4-12(19-3)5-7-13/h4-9H,1-3H3
InChIKeyCMDJYLWFXXLWFV-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'}

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Related Compounds

(4-propan-2-ylphenyl) 5-bromo-2,4-dimethylbenzenesulfonate
CID 146145770
(3-methyl-4-propan-2-ylphenyl) 4-bromo-2,5-dimethylbenzenesulfonate
CID 166332913
(4-methoxyphenyl) 4-bromo-2-chlorobenzenesulfonate
CID 30325304
(2-bromophenyl) 5-methoxy-2,4-dimethylbenzenesulfonate
CID 7574262
(3,5-dimethoxyphenyl) 2-bromobenzenesulfonate
CID 26944289
(2-bromo-4-methylphenyl) 2,5-dimethoxybenzenesulfonate
CID 26946866
5-amino-4-bromo-N-(4-methoxyphenyl)-2-methylbenzenesulfonamide
CID 114624857
1-ethylsulfonyl-4-methoxy-2-methylbenzene
CID 69494919
(4-methoxyphenyl) 2-chloro-4-fluorobenzenesulfonate
CID 47154507
2,3-dihydro-1H-inden-5-yl 4,5-dimethoxy-2-methylbenzenesulfonate
CID 46595798
(4-methoxyphenyl) 2,5-diethoxybenzenesulfonate
CID 2282376
(5-chloroquinolin-8-yl) 5-bromo-2,4-dimethylbenzenesulfonate
CID 91669670

Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl) 5-bromo-2,4-dimethylbenzenesulfonate?
The IUPAC name of (4-methoxyphenyl) 5-bromo-2,4-dimethylbenzenesulfonate (CID 146147483) is (4-methoxyphenyl) 5-bromo-2,4-dimethylbenzenesulfonate.
What is the SMILES notation for (4-methoxyphenyl) 5-bromo-2,4-dimethylbenzenesulfonate?
The canonical SMILES for (4-methoxyphenyl) 5-bromo-2,4-dimethylbenzenesulfonate is COc1ccc(OS(=O)(=O)c2cc(Br)c(C)cc2C)cc1.
What is the InChIKey of (4-methoxyphenyl) 5-bromo-2,4-dimethylbenzenesulfonate?
The InChIKey is CMDJYLWFXXLWFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrO4S/c1-10-8-11(2)15(9-14(10)16)21(17,18)20-13-6-4-12(19-3)5-7-13/h4-9H,1-3H3.
What are the key properties of (4-methoxyphenyl) 5-bromo-2,4-dimethylbenzenesulfonate?
(4-methoxyphenyl) 5-bromo-2,4-dimethylbenzenesulfonate 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 (4-methoxyphenyl) 5-bromo-2,4-dimethylbenzenesulfonate is sourced from PubChem (CID 146147483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).