[4-(2-methoxyethyl)phenyl] 3-bromo-5-chloro-2-methoxybenzenesulfonate

C16H16BrClO5S — CID 31704237

IUPAC[4-(2-methoxyethyl)phenyl] 3-bromo-5-chloro-2-methoxybenzenesulfonate
SMILESCOCCc1ccc(OS(=O)(=O)c2cc(Cl)cc(Br)c2OC)cc1
InChIInChI=1S/C16H16BrClO5S/c1-21-8-7-11-3-5-13(6-4-11)23-24(19,20)15-10-12(18)9-14(17)16(15)22-2/h3-6,9-10H,7-8H2,1-2H3
InChIKeyMEECDQBBEGILAT-UHFFFAOYSA-N
MW435.72 g/mol
LogP4.07
Rot. Bonds7

About [4-(2-methoxyethyl)phenyl] 3-bromo-5-chloro-2-methoxybenzenesulfonate

[4-(2-methoxyethyl)phenyl] 3-bromo-5-chloro-2-methoxybenzenesulfonate (PubChem CID 31704237) has the molecular formula C16H16BrClO5S and a molecular weight of 435.72 g/mol. Its IUPAC name is [4-(2-methoxyethyl)phenyl] 3-bromo-5-chloro-2-methoxybenzenesulfonate.

Molecular Properties

Compound Name[4-(2-methoxyethyl)phenyl] 3-bromo-5-chloro-2-methoxybenzenesulfonate
PubChem CID31704237
Molecular FormulaC16H16BrClO5S
Molecular Weight435.72 g/mol
Exact Mass433.96
IUPAC Name[4-(2-methoxyethyl)phenyl] 3-bromo-5-chloro-2-methoxybenzenesulfonate
SMILESCOCCc1ccc(OS(=O)(=O)c2cc(Cl)cc(Br)c2OC)cc1
InChIInChI=1S/C16H16BrClO5S/c1-21-8-7-11-3-5-13(6-4-11)23-24(19,20)15-10-12(18)9-14(17)16(15)22-2/h3-6,9-10H,7-8H2,1-2H3
InChIKeyMEECDQBBEGILAT-UHFFFAOYSA-N
XLogP4.07
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.72
LogP ≤ 54.07
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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Frequently Asked Questions

What is the IUPAC name of [4-(2-methoxyethyl)phenyl] 3-bromo-5-chloro-2-methoxybenzenesulfonate?
The IUPAC name of [4-(2-methoxyethyl)phenyl] 3-bromo-5-chloro-2-methoxybenzenesulfonate (CID 31704237) is [4-(2-methoxyethyl)phenyl] 3-bromo-5-chloro-2-methoxybenzenesulfonate.
What is the SMILES notation for [4-(2-methoxyethyl)phenyl] 3-bromo-5-chloro-2-methoxybenzenesulfonate?
The canonical SMILES for [4-(2-methoxyethyl)phenyl] 3-bromo-5-chloro-2-methoxybenzenesulfonate is COCCc1ccc(OS(=O)(=O)c2cc(Cl)cc(Br)c2OC)cc1.
What is the InChIKey of [4-(2-methoxyethyl)phenyl] 3-bromo-5-chloro-2-methoxybenzenesulfonate?
The InChIKey is MEECDQBBEGILAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrClO5S/c1-21-8-7-11-3-5-13(6-4-11)23-24(19,20)15-10-12(18)9-14(17)16(15)22-2/h3-6,9-10H,7-8H2,1-2H3.
What are the key properties of [4-(2-methoxyethyl)phenyl] 3-bromo-5-chloro-2-methoxybenzenesulfonate?
[4-(2-methoxyethyl)phenyl] 3-bromo-5-chloro-2-methoxybenzenesulfonate has a molecular weight of 435.72 g/mol, XLogP of 4.07, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-methoxyethyl)phenyl] 3-bromo-5-chloro-2-methoxybenzenesulfonate is sourced from PubChem (CID 31704237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).