[2-(4-methoxy-3-methylphenyl)-2-methylpropyl] 4-bromobenzenesulfonate

C18H21BrO4S — CID 102436939

IUPAC[2-(4-methoxy-3-methylphenyl)-2-methylpropyl] 4-bromobenzenesulfonate
SMILESCOc1ccc(C(C)(C)COS(=O)(=O)c2ccc(Br)cc2)cc1C
InChIInChI=1S/C18H21BrO4S/c1-13-11-14(5-10-17(13)22-4)18(2,3)12-23-24(20,21)16-8-6-15(19)7-9-16/h5-11H,12H2,1-4H3
InChIKeyWEHUEWFIPCPMFR-UHFFFAOYSA-N
MW413.33 g/mol
LogP4.45
Rot. Bonds6

About [2-(4-methoxy-3-methylphenyl)-2-methylpropyl] 4-bromobenzenesulfonate

[2-(4-methoxy-3-methylphenyl)-2-methylpropyl] 4-bromobenzenesulfonate (PubChem CID 102436939) has the molecular formula C18H21BrO4S and a molecular weight of 413.33 g/mol. Its IUPAC name is [2-(4-methoxy-3-methylphenyl)-2-methylpropyl] 4-bromobenzenesulfonate.

Molecular Properties

Compound Name[2-(4-methoxy-3-methylphenyl)-2-methylpropyl] 4-bromobenzenesulfonate
PubChem CID102436939
Molecular FormulaC18H21BrO4S
Molecular Weight413.33 g/mol
Exact Mass412.03
IUPAC Name[2-(4-methoxy-3-methylphenyl)-2-methylpropyl] 4-bromobenzenesulfonate
SMILESCOc1ccc(C(C)(C)COS(=O)(=O)c2ccc(Br)cc2)cc1C
InChIInChI=1S/C18H21BrO4S/c1-13-11-14(5-10-17(13)22-4)18(2,3)12-23-24(20,21)16-8-6-15(19)7-9-16/h5-11H,12H2,1-4H3
InChIKeyWEHUEWFIPCPMFR-UHFFFAOYSA-N
XLogP4.45
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.33
LogP ≤ 54.45
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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Frequently Asked Questions

What is the IUPAC name of [2-(4-methoxy-3-methylphenyl)-2-methylpropyl] 4-bromobenzenesulfonate?
The IUPAC name of [2-(4-methoxy-3-methylphenyl)-2-methylpropyl] 4-bromobenzenesulfonate (CID 102436939) is [2-(4-methoxy-3-methylphenyl)-2-methylpropyl] 4-bromobenzenesulfonate.
What is the SMILES notation for [2-(4-methoxy-3-methylphenyl)-2-methylpropyl] 4-bromobenzenesulfonate?
The canonical SMILES for [2-(4-methoxy-3-methylphenyl)-2-methylpropyl] 4-bromobenzenesulfonate is COc1ccc(C(C)(C)COS(=O)(=O)c2ccc(Br)cc2)cc1C.
What is the InChIKey of [2-(4-methoxy-3-methylphenyl)-2-methylpropyl] 4-bromobenzenesulfonate?
The InChIKey is WEHUEWFIPCPMFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BrO4S/c1-13-11-14(5-10-17(13)22-4)18(2,3)12-23-24(20,21)16-8-6-15(19)7-9-16/h5-11H,12H2,1-4H3.
What are the key properties of [2-(4-methoxy-3-methylphenyl)-2-methylpropyl] 4-bromobenzenesulfonate?
[2-(4-methoxy-3-methylphenyl)-2-methylpropyl] 4-bromobenzenesulfonate has a molecular weight of 413.33 g/mol, XLogP of 4.45, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methoxy-3-methylphenyl)-2-methylpropyl] 4-bromobenzenesulfonate is sourced from PubChem (CID 102436939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).