(2-bromo-1-deuterio-1-phenylethyl) benzenesulfonate

C14H13BrO3S — CID 10871584

IUPAC(2-bromo-1-deuterio-1-phenylethyl) benzenesulfonate
SMILES[2H]C(CBr)(OS(=O)(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C14H13BrO3S/c15-11-14(12-7-3-1-4-8-12)18-19(16,17)13-9-5-2-6-10-13/h1-10,14H,11H2/i14D
InChIKeyKPJNGQDGTNQEMA-FCFVPJCTSA-N
MW342.23 g/mol
LogP3.53
Rot. Bonds5

About (2-bromo-1-deuterio-1-phenylethyl) benzenesulfonate

(2-bromo-1-deuterio-1-phenylethyl) benzenesulfonate (PubChem CID 10871584) has the molecular formula C14H13BrO3S and a molecular weight of 342.23 g/mol. Its IUPAC name is (2-bromo-1-deuterio-1-phenylethyl) benzenesulfonate.

Molecular Properties

Compound Name(2-bromo-1-deuterio-1-phenylethyl) benzenesulfonate
PubChem CID10871584
Molecular FormulaC14H13BrO3S
Molecular Weight342.23 g/mol
Exact Mass340.98
IUPAC Name(2-bromo-1-deuterio-1-phenylethyl) benzenesulfonate
SMILES[2H]C(CBr)(OS(=O)(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C14H13BrO3S/c15-11-14(12-7-3-1-4-8-12)18-19(16,17)13-9-5-2-6-10-13/h1-10,14H,11H2/i14D
InChIKeyKPJNGQDGTNQEMA-FCFVPJCTSA-N
XLogP3.53
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.23
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(benzenesulfonyloxy)hexan-3-yl benzenesulfonate
CID 89440686
[2-amino-3-(benzenesulfonyloxy)-3-phenylpropyl] benzenesulfonate
CID 140652938
2-bromoethyl benzenesulfonate
CID 3253796
[3-(benzenesulfonyloxy)-4-methylpentan-2-yl] benzenesulfonate
CID 89440454
CID 172684660
CID 172684660
7-(benzenesulfonyloxy)octan-2-yl benzenesulfonate
CID 89440776
1,3-dibromopropan-2-ylsulfonylbenzene
CID 11035244
pentan-2-yl benzenesulfonate
CID 89440209
[(1S)-1-(4-bromophenyl)-2,2-dichloroethyl] benzenesulfonate
CID 2333012
sodium sulfido benzenesulfonate
CID 58825267
5-iodohexan-2-yl benzenesulfonate
CID 11057676
nitroso benzenesulfonate
CID 88672539

Frequently Asked Questions

What is the IUPAC name of (2-bromo-1-deuterio-1-phenylethyl) benzenesulfonate?
The IUPAC name of (2-bromo-1-deuterio-1-phenylethyl) benzenesulfonate (CID 10871584) is (2-bromo-1-deuterio-1-phenylethyl) benzenesulfonate.
What is the SMILES notation for (2-bromo-1-deuterio-1-phenylethyl) benzenesulfonate?
The canonical SMILES for (2-bromo-1-deuterio-1-phenylethyl) benzenesulfonate is [2H]C(CBr)(OS(=O)(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of (2-bromo-1-deuterio-1-phenylethyl) benzenesulfonate?
The InChIKey is KPJNGQDGTNQEMA-FCFVPJCTSA-N. The full InChI is InChI=1S/C14H13BrO3S/c15-11-14(12-7-3-1-4-8-12)18-19(16,17)13-9-5-2-6-10-13/h1-10,14H,11H2/i14D.
What are the key properties of (2-bromo-1-deuterio-1-phenylethyl) benzenesulfonate?
(2-bromo-1-deuterio-1-phenylethyl) benzenesulfonate has a molecular weight of 342.23 g/mol, XLogP of 3.53, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromo-1-deuterio-1-phenylethyl) benzenesulfonate is sourced from PubChem (CID 10871584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).