(2-methyl-2-phenylpropyl) 4-bromobenzenesulfonate

C16H17BrO3S — CID 71356659

IUPAC(2-methyl-2-phenylpropyl) 4-bromobenzenesulfonate
SMILESCC(C)(COS(=O)(=O)c1ccc(Br)cc1)c1ccccc1
InChIInChI=1S/C16H17BrO3S/c1-16(2,13-6-4-3-5-7-13)12-20-21(18,19)15-10-8-14(17)9-11-15/h3-11H,12H2,1-2H3
InChIKeyBSMRWDIUNPIKOL-UHFFFAOYSA-N
MW369.28 g/mol
LogP4.13
Rot. Bonds5

About (2-methyl-2-phenylpropyl) 4-bromobenzenesulfonate

(2-methyl-2-phenylpropyl) 4-bromobenzenesulfonate (PubChem CID 71356659) has the molecular formula C16H17BrO3S and a molecular weight of 369.28 g/mol. Its IUPAC name is (2-methyl-2-phenylpropyl) 4-bromobenzenesulfonate.

Molecular Properties

Compound Name(2-methyl-2-phenylpropyl) 4-bromobenzenesulfonate
PubChem CID71356659
Molecular FormulaC16H17BrO3S
Molecular Weight369.28 g/mol
Exact Mass368.01
IUPAC Name(2-methyl-2-phenylpropyl) 4-bromobenzenesulfonate
SMILESCC(C)(COS(=O)(=O)c1ccc(Br)cc1)c1ccccc1
InChIInChI=1S/C16H17BrO3S/c1-16(2,13-6-4-3-5-7-13)12-20-21(18,19)15-10-8-14(17)9-11-15/h3-11H,12H2,1-2H3
InChIKeyBSMRWDIUNPIKOL-UHFFFAOYSA-N
XLogP4.13
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.28
LogP ≤ 54.13
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

Neophyl tosylate
CID 12759821
4-Bromophenethyl 4-methylbenzenesulfonate
CID 14606696
2-[3-(Trifluoromethyl)phenyl]ethyl 4-bromobenzenesulfonate
CID 23000986
2-Phenylethyl 4-bromo-3-(trifluoromethyl)benzenesulfonate
CID 53979512
Toluene-4-sulfonic acid 3-(5-bromo-2-fluoro-phenyl)-propyl ester
CID 59305329
toluene-4-sulfonic acid (S)-2-(3-bromophenyl)-2-fluoro-ethyl ester
CID 59790335
[2-(3-Bromophenyl)-2-fluoroethyl] 4-methylbenzenesulfonate
CID 72562857
[2-(4-Bromo-3-fluorophenyl)-3-hydroxy-2-(hydroxymethyl)propyl] 4-methylbenzenesulfonate
CID 138609098
2-(2-Bromophenyl)ethyl 4-methylbenzene-1-sulfonate
CID 10915241
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (S)-4-bromobenzenesulfinate
CID 11279828
2-(Cyclohexen-1-yl)ethyl 4-bromobenzenesulfonate
CID 13130151
2-[(1E)-cycloocten-1-yl]ethyl 4-bromobenzenesulfonate
CID 13130153

Frequently Asked Questions

What is the IUPAC name of (2-methyl-2-phenylpropyl) 4-bromobenzenesulfonate?
The IUPAC name of (2-methyl-2-phenylpropyl) 4-bromobenzenesulfonate (CID 71356659) is (2-methyl-2-phenylpropyl) 4-bromobenzenesulfonate.
What is the SMILES notation for (2-methyl-2-phenylpropyl) 4-bromobenzenesulfonate?
The canonical SMILES for (2-methyl-2-phenylpropyl) 4-bromobenzenesulfonate is CC(C)(COS(=O)(=O)c1ccc(Br)cc1)c1ccccc1.
What is the InChIKey of (2-methyl-2-phenylpropyl) 4-bromobenzenesulfonate?
The InChIKey is BSMRWDIUNPIKOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrO3S/c1-16(2,13-6-4-3-5-7-13)12-20-21(18,19)15-10-8-14(17)9-11-15/h3-11H,12H2,1-2H3.
What are the key properties of (2-methyl-2-phenylpropyl) 4-bromobenzenesulfonate?
(2-methyl-2-phenylpropyl) 4-bromobenzenesulfonate has a molecular weight of 369.28 g/mol, XLogP of 4.13, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-2-phenylpropyl) 4-bromobenzenesulfonate is sourced from PubChem (CID 71356659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).