[2-(3-chloro-4-methoxyphenyl)-2-methylpropyl] 4-bromobenzenesulfonate

C17H18BrClO4S — CID 102436947

IUPAC[2-(3-chloro-4-methoxyphenyl)-2-methylpropyl] 4-bromobenzenesulfonate
SMILESCOc1ccc(C(C)(C)COS(=O)(=O)c2ccc(Br)cc2)cc1Cl
InChIInChI=1S/C17H18BrClO4S/c1-17(2,12-4-9-16(22-3)15(19)10-12)11-23-24(20,21)14-7-5-13(18)6-8-14/h4-10H,11H2,1-3H3
InChIKeyJRICDSXBRAKWGJ-UHFFFAOYSA-N
MW433.75 g/mol
LogP4.79
Rot. Bonds6

About [2-(3-chloro-4-methoxyphenyl)-2-methylpropyl] 4-bromobenzenesulfonate

[2-(3-chloro-4-methoxyphenyl)-2-methylpropyl] 4-bromobenzenesulfonate (PubChem CID 102436947) has the molecular formula C17H18BrClO4S and a molecular weight of 433.75 g/mol. Its IUPAC name is [2-(3-chloro-4-methoxyphenyl)-2-methylpropyl] 4-bromobenzenesulfonate.

Molecular Properties

Compound Name[2-(3-chloro-4-methoxyphenyl)-2-methylpropyl] 4-bromobenzenesulfonate
PubChem CID102436947
Molecular FormulaC17H18BrClO4S
Molecular Weight433.75 g/mol
Exact Mass431.98
IUPAC Name[2-(3-chloro-4-methoxyphenyl)-2-methylpropyl] 4-bromobenzenesulfonate
SMILESCOc1ccc(C(C)(C)COS(=O)(=O)c2ccc(Br)cc2)cc1Cl
InChIInChI=1S/C17H18BrClO4S/c1-17(2,12-4-9-16(22-3)15(19)10-12)11-23-24(20,21)14-7-5-13(18)6-8-14/h4-10H,11H2,1-3H3
InChIKeyJRICDSXBRAKWGJ-UHFFFAOYSA-N
XLogP4.79
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.75
LogP ≤ 54.79
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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Frequently Asked Questions

What is the IUPAC name of [2-(3-chloro-4-methoxyphenyl)-2-methylpropyl] 4-bromobenzenesulfonate?
The IUPAC name of [2-(3-chloro-4-methoxyphenyl)-2-methylpropyl] 4-bromobenzenesulfonate (CID 102436947) is [2-(3-chloro-4-methoxyphenyl)-2-methylpropyl] 4-bromobenzenesulfonate.
What is the SMILES notation for [2-(3-chloro-4-methoxyphenyl)-2-methylpropyl] 4-bromobenzenesulfonate?
The canonical SMILES for [2-(3-chloro-4-methoxyphenyl)-2-methylpropyl] 4-bromobenzenesulfonate is COc1ccc(C(C)(C)COS(=O)(=O)c2ccc(Br)cc2)cc1Cl.
What is the InChIKey of [2-(3-chloro-4-methoxyphenyl)-2-methylpropyl] 4-bromobenzenesulfonate?
The InChIKey is JRICDSXBRAKWGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrClO4S/c1-17(2,12-4-9-16(22-3)15(19)10-12)11-23-24(20,21)14-7-5-13(18)6-8-14/h4-10H,11H2,1-3H3.
What are the key properties of [2-(3-chloro-4-methoxyphenyl)-2-methylpropyl] 4-bromobenzenesulfonate?
[2-(3-chloro-4-methoxyphenyl)-2-methylpropyl] 4-bromobenzenesulfonate has a molecular weight of 433.75 g/mol, XLogP of 4.79, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-chloro-4-methoxyphenyl)-2-methylpropyl] 4-bromobenzenesulfonate is sourced from PubChem (CID 102436947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).