(4-ethylphenyl) 5-bromo-2-methoxybenzenesulfonate

C15H15BrO4S — CID 39845885

IUPAC(4-ethylphenyl) 5-bromo-2-methoxybenzenesulfonate
SMILESCCc1ccc(OS(=O)(=O)c2cc(Br)ccc2OC)cc1
InChIInChI=1S/C15H15BrO4S/c1-3-11-4-7-13(8-5-11)20-21(17,18)15-10-12(16)6-9-14(15)19-2/h4-10H,3H2,1-2H3
InChIKeyFHVNXDSEKBEZNG-UHFFFAOYSA-N
MW371.25 g/mol
LogP3.79
Rot. Bonds5

About (4-ethylphenyl) 5-bromo-2-methoxybenzenesulfonate

(4-ethylphenyl) 5-bromo-2-methoxybenzenesulfonate (PubChem CID 39845885) has the molecular formula C15H15BrO4S and a molecular weight of 371.25 g/mol. Its IUPAC name is (4-ethylphenyl) 5-bromo-2-methoxybenzenesulfonate.

Molecular Properties

Compound Name(4-ethylphenyl) 5-bromo-2-methoxybenzenesulfonate
PubChem CID39845885
Molecular FormulaC15H15BrO4S
Molecular Weight371.25 g/mol
Exact Mass369.99
IUPAC Name(4-ethylphenyl) 5-bromo-2-methoxybenzenesulfonate
SMILESCCc1ccc(OS(=O)(=O)c2cc(Br)ccc2OC)cc1
InChIInChI=1S/C15H15BrO4S/c1-3-11-4-7-13(8-5-11)20-21(17,18)15-10-12(16)6-9-14(15)19-2/h4-10H,3H2,1-2H3
InChIKeyFHVNXDSEKBEZNG-UHFFFAOYSA-N
XLogP3.79
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.25
LogP ≤ 53.79
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-ethylphenyl) 5-chloro-2-methoxybenzenesulfonate
CID 39845883
(3-bromophenyl) 2,5-dimethoxybenzenesulfonate
CID 7574279
benzyl 4-(5-ethyl-2-methoxyphenyl)sulfonyloxybenzoate
CID 166397408
(3-aminonaphthalen-2-yl) 5-bromo-2-methoxybenzenesulfonate
CID 20604808
methyl 4-(5-bromo-2-methoxyphenyl)sulfonyloxy-3-methoxybenzoate
CID 32940063
(3-nitrophenyl) 5-bromo-2-methoxybenzenesulfonate
CID 26947556
5-bromo-2-methoxy-N,N-dipropylbenzenesulfonamide
CID 7749525
5-bromo-2-methoxy-N-propan-2-yl-N-propylbenzenesulfonamide
CID 54922238
(4-chlorophenyl) 2,5-dimethoxybenzenesulfonate
CID 26946259
(2,4,6-tribromophenyl) 2,5-dimethoxybenzenesulfonate
CID 138994822
5-bromo-N-(3-ethylphenyl)-2-methoxybenzenesulfonamide
CID 26979755
(4-methoxyphenyl) 4-bromo-2-chlorobenzenesulfonate
CID 30325304

Frequently Asked Questions

What is the IUPAC name of (4-ethylphenyl) 5-bromo-2-methoxybenzenesulfonate?
The IUPAC name of (4-ethylphenyl) 5-bromo-2-methoxybenzenesulfonate (CID 39845885) is (4-ethylphenyl) 5-bromo-2-methoxybenzenesulfonate.
What is the SMILES notation for (4-ethylphenyl) 5-bromo-2-methoxybenzenesulfonate?
The canonical SMILES for (4-ethylphenyl) 5-bromo-2-methoxybenzenesulfonate is CCc1ccc(OS(=O)(=O)c2cc(Br)ccc2OC)cc1.
What is the InChIKey of (4-ethylphenyl) 5-bromo-2-methoxybenzenesulfonate?
The InChIKey is FHVNXDSEKBEZNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrO4S/c1-3-11-4-7-13(8-5-11)20-21(17,18)15-10-12(16)6-9-14(15)19-2/h4-10H,3H2,1-2H3.
What are the key properties of (4-ethylphenyl) 5-bromo-2-methoxybenzenesulfonate?
(4-ethylphenyl) 5-bromo-2-methoxybenzenesulfonate has a molecular weight of 371.25 g/mol, XLogP of 3.79, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethylphenyl) 5-bromo-2-methoxybenzenesulfonate is sourced from PubChem (CID 39845885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).