1-(2-bromophenyl)ethyl 2-methoxynaphthalene-1-sulfonate

C19H17BrO4S — CID 25179425

IUPAC1-(2-bromophenyl)ethyl 2-methoxynaphthalene-1-sulfonate
SMILESCOc1ccc2ccccc2c1S(=O)(=O)OC(C)c1ccccc1Br
InChIInChI=1S/C19H17BrO4S/c1-13(15-8-5-6-10-17(15)20)24-25(21,22)19-16-9-4-3-7-14(16)11-12-18(19)23-2/h3-13H,1-2H3
InChIKeyHLTMCPFELUBRMF-UHFFFAOYSA-N
MW421.31 g/mol
LogP5.08
Rot. Bonds5

About 1-(2-bromophenyl)ethyl 2-methoxynaphthalene-1-sulfonate

1-(2-bromophenyl)ethyl 2-methoxynaphthalene-1-sulfonate (PubChem CID 25179425) has the molecular formula C19H17BrO4S and a molecular weight of 421.31 g/mol. Its IUPAC name is 1-(2-bromophenyl)ethyl 2-methoxynaphthalene-1-sulfonate.

Molecular Properties

Compound Name1-(2-bromophenyl)ethyl 2-methoxynaphthalene-1-sulfonate
PubChem CID25179425
Molecular FormulaC19H17BrO4S
Molecular Weight421.31 g/mol
Exact Mass420.00
IUPAC Name1-(2-bromophenyl)ethyl 2-methoxynaphthalene-1-sulfonate
SMILESCOc1ccc2ccccc2c1S(=O)(=O)OC(C)c1ccccc1Br
InChIInChI=1S/C19H17BrO4S/c1-13(15-8-5-6-10-17(15)20)24-25(21,22)19-16-9-4-3-7-14(16)11-12-18(19)23-2/h3-13H,1-2H3
InChIKeyHLTMCPFELUBRMF-UHFFFAOYSA-N
XLogP5.08
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.31
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-(2-bromophenyl)ethyl 2-methoxynaphthalene-1-sulfonate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromophenyl)ethyl 2-methoxynaphthalene-1-sulfonate?
The IUPAC name of 1-(2-bromophenyl)ethyl 2-methoxynaphthalene-1-sulfonate (CID 25179425) is 1-(2-bromophenyl)ethyl 2-methoxynaphthalene-1-sulfonate.
What is the SMILES notation for 1-(2-bromophenyl)ethyl 2-methoxynaphthalene-1-sulfonate?
The canonical SMILES for 1-(2-bromophenyl)ethyl 2-methoxynaphthalene-1-sulfonate is COc1ccc2ccccc2c1S(=O)(=O)OC(C)c1ccccc1Br.
What is the InChIKey of 1-(2-bromophenyl)ethyl 2-methoxynaphthalene-1-sulfonate?
The InChIKey is HLTMCPFELUBRMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17BrO4S/c1-13(15-8-5-6-10-17(15)20)24-25(21,22)19-16-9-4-3-7-14(16)11-12-18(19)23-2/h3-13H,1-2H3.
What are the key properties of 1-(2-bromophenyl)ethyl 2-methoxynaphthalene-1-sulfonate?
1-(2-bromophenyl)ethyl 2-methoxynaphthalene-1-sulfonate has a molecular weight of 421.31 g/mol, XLogP of 5.08, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromophenyl)ethyl 2-methoxynaphthalene-1-sulfonate is sourced from PubChem (CID 25179425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).