(2-bromo-4-methylphenyl) 2,5-dimethoxybenzenesulfonate

C15H15BrO5S — CID 26946866

IUPAC(2-bromo-4-methylphenyl) 2,5-dimethoxybenzenesulfonate
SMILESCOc1ccc(OC)c(S(=O)(=O)Oc2ccc(C)cc2Br)c1
InChIInChI=1S/C15H15BrO5S/c1-10-4-6-13(12(16)8-10)21-22(17,18)15-9-11(19-2)5-7-14(15)20-3/h4-9H,1-3H3
InChIKeyBEKFTFPLVLEOLM-UHFFFAOYSA-N
MW387.25 g/mol
LogP3.54
Rot. Bonds5

About (2-bromo-4-methylphenyl) 2,5-dimethoxybenzenesulfonate

(2-bromo-4-methylphenyl) 2,5-dimethoxybenzenesulfonate (PubChem CID 26946866) has the molecular formula C15H15BrO5S and a molecular weight of 387.25 g/mol. Its IUPAC name is (2-bromo-4-methylphenyl) 2,5-dimethoxybenzenesulfonate.

Molecular Properties

Compound Name(2-bromo-4-methylphenyl) 2,5-dimethoxybenzenesulfonate
PubChem CID26946866
Molecular FormulaC15H15BrO5S
Molecular Weight387.25 g/mol
Exact Mass385.98
IUPAC Name(2-bromo-4-methylphenyl) 2,5-dimethoxybenzenesulfonate
SMILESCOc1ccc(OC)c(S(=O)(=O)Oc2ccc(C)cc2Br)c1
InChIInChI=1S/C15H15BrO5S/c1-10-4-6-13(12(16)8-10)21-22(17,18)15-9-11(19-2)5-7-14(15)20-3/h4-9H,1-3H3
InChIKeyBEKFTFPLVLEOLM-UHFFFAOYSA-N
XLogP3.54
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.25
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2,4,6-tribromophenyl) 2,5-dimethoxybenzenesulfonate
CID 138994822
(3-bromophenyl) 2,5-dimethoxybenzenesulfonate
CID 7574279
phenyl 2-methoxy-5-methylbenzenesulfonate
CID 166600539
(4-chlorophenyl) 2,5-dimethoxybenzenesulfonate
CID 26946259
(2-chlorophenyl) 2,5-dimethoxybenzenesulfonate
CID 172894052
(4-cyanophenyl) 2,5-dimethoxybenzenesulfonate
CID 2804187
ethyl 2,5-dimethoxybenzenesulfonate
CID 164678093
(2-bromo-4-methoxyphenyl)-(2-methoxy-5-methylphenyl)methanone
CID 62505963
(2-bromophenyl) 2-methoxy-4,5-dimethylbenzenesulfonate
CID 7574263
(2-methylquinolin-4-yl) 2,5-dimethoxybenzenesulfonate
CID 3982638
N-(2-bromo-4-methylphenyl)-2,4-dimethoxybenzenesulfonamide
CID 22773975
2,5-dimethoxy-N-(3-methylphenyl)benzenesulfonamide
CID 3383057

Frequently Asked Questions

What is the IUPAC name of (2-bromo-4-methylphenyl) 2,5-dimethoxybenzenesulfonate?
The IUPAC name of (2-bromo-4-methylphenyl) 2,5-dimethoxybenzenesulfonate (CID 26946866) is (2-bromo-4-methylphenyl) 2,5-dimethoxybenzenesulfonate.
What is the SMILES notation for (2-bromo-4-methylphenyl) 2,5-dimethoxybenzenesulfonate?
The canonical SMILES for (2-bromo-4-methylphenyl) 2,5-dimethoxybenzenesulfonate is COc1ccc(OC)c(S(=O)(=O)Oc2ccc(C)cc2Br)c1.
What is the InChIKey of (2-bromo-4-methylphenyl) 2,5-dimethoxybenzenesulfonate?
The InChIKey is BEKFTFPLVLEOLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrO5S/c1-10-4-6-13(12(16)8-10)21-22(17,18)15-9-11(19-2)5-7-14(15)20-3/h4-9H,1-3H3.
What are the key properties of (2-bromo-4-methylphenyl) 2,5-dimethoxybenzenesulfonate?
(2-bromo-4-methylphenyl) 2,5-dimethoxybenzenesulfonate has a molecular weight of 387.25 g/mol, XLogP of 3.54, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromo-4-methylphenyl) 2,5-dimethoxybenzenesulfonate is sourced from PubChem (CID 26946866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).