[2-(3,4-dichlorophenyl)-2-methylpropyl] 4-bromobenzenesulfonate

C16H15BrCl2O3S — CID 102436962

IUPAC[2-(3,4-dichlorophenyl)-2-methylpropyl] 4-bromobenzenesulfonate
SMILESCC(C)(COS(=O)(=O)c1ccc(Br)cc1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C16H15BrCl2O3S/c1-16(2,11-3-8-14(18)15(19)9-11)10-22-23(20,21)13-6-4-12(17)5-7-13/h3-9H,10H2,1-2H3
InChIKeySJBMCRVVUYEQOR-UHFFFAOYSA-N
MW438.17 g/mol
LogP5.44
Rot. Bonds5

About [2-(3,4-dichlorophenyl)-2-methylpropyl] 4-bromobenzenesulfonate

[2-(3,4-dichlorophenyl)-2-methylpropyl] 4-bromobenzenesulfonate (PubChem CID 102436962) has the molecular formula C16H15BrCl2O3S and a molecular weight of 438.17 g/mol. Its IUPAC name is [2-(3,4-dichlorophenyl)-2-methylpropyl] 4-bromobenzenesulfonate.

Molecular Properties

Compound Name[2-(3,4-dichlorophenyl)-2-methylpropyl] 4-bromobenzenesulfonate
PubChem CID102436962
Molecular FormulaC16H15BrCl2O3S
Molecular Weight438.17 g/mol
Exact Mass435.93
IUPAC Name[2-(3,4-dichlorophenyl)-2-methylpropyl] 4-bromobenzenesulfonate
SMILESCC(C)(COS(=O)(=O)c1ccc(Br)cc1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C16H15BrCl2O3S/c1-16(2,11-3-8-14(18)15(19)9-11)10-22-23(20,21)13-6-4-12(17)5-7-13/h3-9H,10H2,1-2H3
InChIKeySJBMCRVVUYEQOR-UHFFFAOYSA-N
XLogP5.44
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.17
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[2-(4-methoxy-3-methylphenyl)-2-methylpropyl] 4-bromobenzenesulfonate
CID 102436939
4-(1-bromo-2-methylpropan-2-yl)-1,2-dichlorobenzene
CID 82045228
1-(4-bromophenyl)-1-(3,4-dichlorophenyl)ethanol
CID 55187137
2,2,2-trifluoroethyl 4-tert-butylbenzenesulfonate
CID 134017335
[3-[dimethyl-(3-methylphenyl)silyl]-2,2-dimethylpropyl] 4-bromobenzenesulfonate
CID 15448898
[2-(3,6-dibromopyridazin-4-yl)-2-methylpropyl] 4-methylbenzenesulfonate
CID 14349846
4-(4-bromo-2-methylbutan-2-yl)-1,2-dichlorobenzene
CID 79838104
2-(3,4-dichlorophenyl)-2-methylpropan-1-amine
CID 13290303
[2-(3-benzoylphenyl)-2-methylpropyl] 4-methylbenzenesulfonate
CID 12805123
1,2-dichloro-4-(1-isocyanato-2-methylpropan-2-yl)benzene
CID 82085338
2,2,2-trifluoroethyl 4-chloro-3-(trifluoromethyl)benzenesulfonate
CID 134017333
1,2-dichloro-4-(2-fluoropropan-2-yl)benzene
CID 84674781

Frequently Asked Questions

What is the IUPAC name of [2-(3,4-dichlorophenyl)-2-methylpropyl] 4-bromobenzenesulfonate?
The IUPAC name of [2-(3,4-dichlorophenyl)-2-methylpropyl] 4-bromobenzenesulfonate (CID 102436962) is [2-(3,4-dichlorophenyl)-2-methylpropyl] 4-bromobenzenesulfonate.
What is the SMILES notation for [2-(3,4-dichlorophenyl)-2-methylpropyl] 4-bromobenzenesulfonate?
The canonical SMILES for [2-(3,4-dichlorophenyl)-2-methylpropyl] 4-bromobenzenesulfonate is CC(C)(COS(=O)(=O)c1ccc(Br)cc1)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of [2-(3,4-dichlorophenyl)-2-methylpropyl] 4-bromobenzenesulfonate?
The InChIKey is SJBMCRVVUYEQOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrCl2O3S/c1-16(2,11-3-8-14(18)15(19)9-11)10-22-23(20,21)13-6-4-12(17)5-7-13/h3-9H,10H2,1-2H3.
What are the key properties of [2-(3,4-dichlorophenyl)-2-methylpropyl] 4-bromobenzenesulfonate?
[2-(3,4-dichlorophenyl)-2-methylpropyl] 4-bromobenzenesulfonate has a molecular weight of 438.17 g/mol, XLogP of 5.44, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-dichlorophenyl)-2-methylpropyl] 4-bromobenzenesulfonate is sourced from PubChem (CID 102436962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).