[(1R)-1-ethoxypropyl] 4-bromobenzenesulfonate

C11H15BrO4S — CID 88929560

IUPAC[(1R)-1-ethoxypropyl] 4-bromobenzenesulfonate
SMILESCCO[C@@H](CC)OS(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C11H15BrO4S/c1-3-11(15-4-2)16-17(13,14)10-7-5-9(12)6-8-10/h5-8,11H,3-4H2,1-2H3/t11-/m1/s1
InChIKeyJXMDBZAGKIGHES-LLVKDONJSA-N
MW323.21 g/mol
LogP2.93
Rot. Bonds6

About [(1R)-1-ethoxypropyl] 4-bromobenzenesulfonate

[(1R)-1-ethoxypropyl] 4-bromobenzenesulfonate (PubChem CID 88929560) has the molecular formula C11H15BrO4S and a molecular weight of 323.21 g/mol. Its IUPAC name is [(1R)-1-ethoxypropyl] 4-bromobenzenesulfonate.

Molecular Properties

Compound Name[(1R)-1-ethoxypropyl] 4-bromobenzenesulfonate
PubChem CID88929560
Molecular FormulaC11H15BrO4S
Molecular Weight323.21 g/mol
Exact Mass321.99
IUPAC Name[(1R)-1-ethoxypropyl] 4-bromobenzenesulfonate
SMILESCCO[C@@H](CC)OS(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C11H15BrO4S/c1-3-11(15-4-2)16-17(13,14)10-7-5-9(12)6-8-10/h5-8,11H,3-4H2,1-2H3/t11-/m1/s1
InChIKeyJXMDBZAGKIGHES-LLVKDONJSA-N
XLogP2.93
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.21
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1R)-1-ethoxypropyl] 4-bromobenzenesulfonate?
The IUPAC name of [(1R)-1-ethoxypropyl] 4-bromobenzenesulfonate (CID 88929560) is [(1R)-1-ethoxypropyl] 4-bromobenzenesulfonate.
What is the SMILES notation for [(1R)-1-ethoxypropyl] 4-bromobenzenesulfonate?
The canonical SMILES for [(1R)-1-ethoxypropyl] 4-bromobenzenesulfonate is CCO[C@@H](CC)OS(=O)(=O)c1ccc(Br)cc1.
What is the InChIKey of [(1R)-1-ethoxypropyl] 4-bromobenzenesulfonate?
The InChIKey is JXMDBZAGKIGHES-LLVKDONJSA-N. The full InChI is InChI=1S/C11H15BrO4S/c1-3-11(15-4-2)16-17(13,14)10-7-5-9(12)6-8-10/h5-8,11H,3-4H2,1-2H3/t11-/m1/s1.
What are the key properties of [(1R)-1-ethoxypropyl] 4-bromobenzenesulfonate?
[(1R)-1-ethoxypropyl] 4-bromobenzenesulfonate has a molecular weight of 323.21 g/mol, XLogP of 2.93, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-ethoxypropyl] 4-bromobenzenesulfonate is sourced from PubChem (CID 88929560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).