[(3R)-3-(2-benzoyl-4-ethylphenoxy)butyl] methanesulfonate

C20H24O5S — CID 58753967

IUPAC[(3R)-3-(2-benzoyl-4-ethylphenoxy)butyl] methanesulfonate
SMILESCCc1ccc(O[C@H](C)CCOS(C)(=O)=O)c(C(=O)c2ccccc2)c1
InChIInChI=1S/C20H24O5S/c1-4-16-10-11-19(25-15(2)12-13-24-26(3,22)23)18(14-16)20(21)17-8-6-5-7-9-17/h5-11,14-15H,4,12-13H2,1-3H3/t15-/m1/s1
InChIKeyVGFLQBIZJUFDNO-OAHLLOKOSA-N
MW376.47 g/mol
LogP3.61
Rot. Bonds9

About [(3R)-3-(2-benzoyl-4-ethylphenoxy)butyl] methanesulfonate

[(3R)-3-(2-benzoyl-4-ethylphenoxy)butyl] methanesulfonate (PubChem CID 58753967) has the molecular formula C20H24O5S and a molecular weight of 376.47 g/mol. Its IUPAC name is [(3R)-3-(2-benzoyl-4-ethylphenoxy)butyl] methanesulfonate.

Molecular Properties

Compound Name[(3R)-3-(2-benzoyl-4-ethylphenoxy)butyl] methanesulfonate
PubChem CID58753967
Molecular FormulaC20H24O5S
Molecular Weight376.47 g/mol
Exact Mass376.13
IUPAC Name[(3R)-3-(2-benzoyl-4-ethylphenoxy)butyl] methanesulfonate
SMILESCCc1ccc(O[C@H](C)CCOS(C)(=O)=O)c(C(=O)c2ccccc2)c1
InChIInChI=1S/C20H24O5S/c1-4-16-10-11-19(25-15(2)12-13-24-26(3,22)23)18(14-16)20(21)17-8-6-5-7-9-17/h5-11,14-15H,4,12-13H2,1-3H3/t15-/m1/s1
InChIKeyVGFLQBIZJUFDNO-OAHLLOKOSA-N
XLogP3.61
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.47
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 [(3R)-3-(2-benzoyl-4-ethylphenoxy)butyl] methanesulfonate?
The IUPAC name of [(3R)-3-(2-benzoyl-4-ethylphenoxy)butyl] methanesulfonate (CID 58753967) is [(3R)-3-(2-benzoyl-4-ethylphenoxy)butyl] methanesulfonate.
What is the SMILES notation for [(3R)-3-(2-benzoyl-4-ethylphenoxy)butyl] methanesulfonate?
The canonical SMILES for [(3R)-3-(2-benzoyl-4-ethylphenoxy)butyl] methanesulfonate is CCc1ccc(O[C@H](C)CCOS(C)(=O)=O)c(C(=O)c2ccccc2)c1.
What is the InChIKey of [(3R)-3-(2-benzoyl-4-ethylphenoxy)butyl] methanesulfonate?
The InChIKey is VGFLQBIZJUFDNO-OAHLLOKOSA-N. The full InChI is InChI=1S/C20H24O5S/c1-4-16-10-11-19(25-15(2)12-13-24-26(3,22)23)18(14-16)20(21)17-8-6-5-7-9-17/h5-11,14-15H,4,12-13H2,1-3H3/t15-/m1/s1.
What are the key properties of [(3R)-3-(2-benzoyl-4-ethylphenoxy)butyl] methanesulfonate?
[(3R)-3-(2-benzoyl-4-ethylphenoxy)butyl] methanesulfonate has a molecular weight of 376.47 g/mol, XLogP of 3.61, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-(2-benzoyl-4-ethylphenoxy)butyl] methanesulfonate is sourced from PubChem (CID 58753967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).