(2-bromo-4-cyano-6-ethoxyphenyl) oxan-2-ylmethanesulfonate

C15H18BrNO5S — CID 56587377

IUPAC(2-bromo-4-cyano-6-ethoxyphenyl) oxan-2-ylmethanesulfonate
SMILESCCOc1cc(C#N)cc(Br)c1OS(=O)(=O)CC1CCCCO1
InChIInChI=1S/C15H18BrNO5S/c1-2-20-14-8-11(9-17)7-13(16)15(14)22-23(18,19)10-12-5-3-4-6-21-12/h7-8,12H,2-6,10H2,1H3
InChIKeyVJTNWFXLZUYYHE-UHFFFAOYSA-N
MW404.28 g/mol
LogP3.00
Rot. Bonds6

About (2-bromo-4-cyano-6-ethoxyphenyl) oxan-2-ylmethanesulfonate

(2-bromo-4-cyano-6-ethoxyphenyl) oxan-2-ylmethanesulfonate (PubChem CID 56587377) has the molecular formula C15H18BrNO5S and a molecular weight of 404.28 g/mol. Its IUPAC name is (2-bromo-4-cyano-6-ethoxyphenyl) oxan-2-ylmethanesulfonate.

Molecular Properties

Compound Name(2-bromo-4-cyano-6-ethoxyphenyl) oxan-2-ylmethanesulfonate
PubChem CID56587377
Molecular FormulaC15H18BrNO5S
Molecular Weight404.28 g/mol
Exact Mass403.01
IUPAC Name(2-bromo-4-cyano-6-ethoxyphenyl) oxan-2-ylmethanesulfonate
SMILESCCOc1cc(C#N)cc(Br)c1OS(=O)(=O)CC1CCCCO1
InChIInChI=1S/C15H18BrNO5S/c1-2-20-14-8-11(9-17)7-13(16)15(14)22-23(18,19)10-12-5-3-4-6-21-12/h7-8,12H,2-6,10H2,1H3
InChIKeyVJTNWFXLZUYYHE-UHFFFAOYSA-N
XLogP3.00
TPSA85.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.28
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2-bromo-4-cyano-6-ethoxyphenyl) oxan-2-ylmethanesulfonate?
The IUPAC name of (2-bromo-4-cyano-6-ethoxyphenyl) oxan-2-ylmethanesulfonate (CID 56587377) is (2-bromo-4-cyano-6-ethoxyphenyl) oxan-2-ylmethanesulfonate.
What is the SMILES notation for (2-bromo-4-cyano-6-ethoxyphenyl) oxan-2-ylmethanesulfonate?
The canonical SMILES for (2-bromo-4-cyano-6-ethoxyphenyl) oxan-2-ylmethanesulfonate is CCOc1cc(C#N)cc(Br)c1OS(=O)(=O)CC1CCCCO1.
What is the InChIKey of (2-bromo-4-cyano-6-ethoxyphenyl) oxan-2-ylmethanesulfonate?
The InChIKey is VJTNWFXLZUYYHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrNO5S/c1-2-20-14-8-11(9-17)7-13(16)15(14)22-23(18,19)10-12-5-3-4-6-21-12/h7-8,12H,2-6,10H2,1H3.
What are the key properties of (2-bromo-4-cyano-6-ethoxyphenyl) oxan-2-ylmethanesulfonate?
(2-bromo-4-cyano-6-ethoxyphenyl) oxan-2-ylmethanesulfonate has a molecular weight of 404.28 g/mol, XLogP of 3.00, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromo-4-cyano-6-ethoxyphenyl) oxan-2-ylmethanesulfonate is sourced from PubChem (CID 56587377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).