(3-methyl-4-propan-2-ylphenyl) 4-bromo-2,5-dimethylbenzenesulfonate

C18H21BrO3S — CID 166332913

IUPAC(3-methyl-4-propan-2-ylphenyl) 4-bromo-2,5-dimethylbenzenesulfonate
SMILESCc1cc(S(=O)(=O)Oc2ccc(C(C)C)c(C)c2)c(C)cc1Br
InChIInChI=1S/C18H21BrO3S/c1-11(2)16-7-6-15(8-12(16)3)22-23(20,21)18-10-13(4)17(19)9-14(18)5/h6-11H,1-5H3
InChIKeyRDAUPLLMWMKOIS-UHFFFAOYSA-N
MW397.33 g/mol
LogP5.27
Rot. Bonds4

About (3-methyl-4-propan-2-ylphenyl) 4-bromo-2,5-dimethylbenzenesulfonate

(3-methyl-4-propan-2-ylphenyl) 4-bromo-2,5-dimethylbenzenesulfonate (PubChem CID 166332913) has the molecular formula C18H21BrO3S and a molecular weight of 397.33 g/mol. Its IUPAC name is (3-methyl-4-propan-2-ylphenyl) 4-bromo-2,5-dimethylbenzenesulfonate.

Molecular Properties

Compound Name(3-methyl-4-propan-2-ylphenyl) 4-bromo-2,5-dimethylbenzenesulfonate
PubChem CID166332913
Molecular FormulaC18H21BrO3S
Molecular Weight397.33 g/mol
Exact Mass396.04
IUPAC Name(3-methyl-4-propan-2-ylphenyl) 4-bromo-2,5-dimethylbenzenesulfonate
SMILESCc1cc(S(=O)(=O)Oc2ccc(C(C)C)c(C)c2)c(C)cc1Br
InChIInChI=1S/C18H21BrO3S/c1-11(2)16-7-6-15(8-12(16)3)22-23(20,21)18-10-13(4)17(19)9-14(18)5/h6-11H,1-5H3
InChIKeyRDAUPLLMWMKOIS-UHFFFAOYSA-N
XLogP5.27
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.33
LogP ≤ 55.27
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

(3-methyl-4-propan-2-ylphenyl) 2-bromo-4,5-dichlorobenzenesulfonate
CID 146147494
(4-propan-2-ylphenyl) 5-bromo-2,4-dimethylbenzenesulfonate
CID 146145770
(4-methoxyphenyl) 5-bromo-2,4-dimethylbenzenesulfonate
CID 146147483
(3-methyl-4-propan-2-ylphenyl) 2-bromo-5-methoxybenzoate
CID 7927182
(4-tert-butylphenyl) 2-methoxy-4-methyl-5-propan-2-ylbenzenesulfonate
CID 146147452
2-bromo-1-propan-2-yl-4-propan-2-yloxybenzene
CID 130848311
(3-methyl-4-propan-2-ylphenyl) N-aminocarbamate
CID 112709148
2-(3-methyl-4-propan-2-ylphenoxy)propanamide
CID 47095242
(3R,4R)-1-[2-(3-methyl-4-propan-2-ylphenoxy)ethyl]pyrrolidine-3,4-diamine
CID 166310179
2-methyl-1-propan-2-yl-4-(trifluoromethoxy)benzene
CID 59734586
(3-methyl-4-propan-2-ylphenyl) 4-methoxybenzoate
CID 23240007
1,2-difluoro-4-methyl-5-(3-methyl-4-propan-2-ylphenoxy)benzene
CID 177076482

Frequently Asked Questions

What is the IUPAC name of (3-methyl-4-propan-2-ylphenyl) 4-bromo-2,5-dimethylbenzenesulfonate?
The IUPAC name of (3-methyl-4-propan-2-ylphenyl) 4-bromo-2,5-dimethylbenzenesulfonate (CID 166332913) is (3-methyl-4-propan-2-ylphenyl) 4-bromo-2,5-dimethylbenzenesulfonate.
What is the SMILES notation for (3-methyl-4-propan-2-ylphenyl) 4-bromo-2,5-dimethylbenzenesulfonate?
The canonical SMILES for (3-methyl-4-propan-2-ylphenyl) 4-bromo-2,5-dimethylbenzenesulfonate is Cc1cc(S(=O)(=O)Oc2ccc(C(C)C)c(C)c2)c(C)cc1Br.
What is the InChIKey of (3-methyl-4-propan-2-ylphenyl) 4-bromo-2,5-dimethylbenzenesulfonate?
The InChIKey is RDAUPLLMWMKOIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BrO3S/c1-11(2)16-7-6-15(8-12(16)3)22-23(20,21)18-10-13(4)17(19)9-14(18)5/h6-11H,1-5H3.
What are the key properties of (3-methyl-4-propan-2-ylphenyl) 4-bromo-2,5-dimethylbenzenesulfonate?
(3-methyl-4-propan-2-ylphenyl) 4-bromo-2,5-dimethylbenzenesulfonate has a molecular weight of 397.33 g/mol, XLogP of 5.27, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methyl-4-propan-2-ylphenyl) 4-bromo-2,5-dimethylbenzenesulfonate is sourced from PubChem (CID 166332913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).