[(E,2R)-1-(4-fluorophenoxy)-7-hydroxyhept-5-en-2-yl] benzenesulfonate

C19H21FO5S — CID 59048735

IUPAC[(E,2R)-1-(4-fluorophenoxy)-7-hydroxyhept-5-en-2-yl] benzenesulfonate
SMILESO=S(=O)(O[C@H](CC/C=C/CO)COc1ccc(F)cc1)c1ccccc1
InChIInChI=1S/C19H21FO5S/c20-16-10-12-17(13-11-16)24-15-18(7-3-2-6-14-21)25-26(22,23)19-8-4-1-5-9-19/h1-2,4-6,8-13,18,21H,3,7,14-15H2/b6-2+/t18-/m1/s1
InChIKeyZOLKQMPPLPYXCN-OBNPVOHOSA-N
MW380.44 g/mol
LogP3.31
Rot. Bonds10

About [(E,2R)-1-(4-fluorophenoxy)-7-hydroxyhept-5-en-2-yl] benzenesulfonate

[(E,2R)-1-(4-fluorophenoxy)-7-hydroxyhept-5-en-2-yl] benzenesulfonate (PubChem CID 59048735) has the molecular formula C19H21FO5S and a molecular weight of 380.44 g/mol. Its IUPAC name is [(E,2R)-1-(4-fluorophenoxy)-7-hydroxyhept-5-en-2-yl] benzenesulfonate.

Molecular Properties

Compound Name[(E,2R)-1-(4-fluorophenoxy)-7-hydroxyhept-5-en-2-yl] benzenesulfonate
PubChem CID59048735
Molecular FormulaC19H21FO5S
Molecular Weight380.44 g/mol
Exact Mass380.11
IUPAC Name[(E,2R)-1-(4-fluorophenoxy)-7-hydroxyhept-5-en-2-yl] benzenesulfonate
SMILESO=S(=O)(O[C@H](CC/C=C/CO)COc1ccc(F)cc1)c1ccccc1
InChIInChI=1S/C19H21FO5S/c20-16-10-12-17(13-11-16)24-15-18(7-3-2-6-14-21)25-26(22,23)19-8-4-1-5-9-19/h1-2,4-6,8-13,18,21H,3,7,14-15H2/b6-2+/t18-/m1/s1
InChIKeyZOLKQMPPLPYXCN-OBNPVOHOSA-N
XLogP3.31
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.44
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(E,2R)-1-(4-fluorophenoxy)-7-hydroxyhept-5-en-2-yl] benzenesulfonate?
The IUPAC name of [(E,2R)-1-(4-fluorophenoxy)-7-hydroxyhept-5-en-2-yl] benzenesulfonate (CID 59048735) is [(E,2R)-1-(4-fluorophenoxy)-7-hydroxyhept-5-en-2-yl] benzenesulfonate.
What is the SMILES notation for [(E,2R)-1-(4-fluorophenoxy)-7-hydroxyhept-5-en-2-yl] benzenesulfonate?
The canonical SMILES for [(E,2R)-1-(4-fluorophenoxy)-7-hydroxyhept-5-en-2-yl] benzenesulfonate is O=S(=O)(O[C@H](CC/C=C/CO)COc1ccc(F)cc1)c1ccccc1.
What is the InChIKey of [(E,2R)-1-(4-fluorophenoxy)-7-hydroxyhept-5-en-2-yl] benzenesulfonate?
The InChIKey is ZOLKQMPPLPYXCN-OBNPVOHOSA-N. The full InChI is InChI=1S/C19H21FO5S/c20-16-10-12-17(13-11-16)24-15-18(7-3-2-6-14-21)25-26(22,23)19-8-4-1-5-9-19/h1-2,4-6,8-13,18,21H,3,7,14-15H2/b6-2+/t18-/m1/s1.
What are the key properties of [(E,2R)-1-(4-fluorophenoxy)-7-hydroxyhept-5-en-2-yl] benzenesulfonate?
[(E,2R)-1-(4-fluorophenoxy)-7-hydroxyhept-5-en-2-yl] benzenesulfonate has a molecular weight of 380.44 g/mol, XLogP of 3.31, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,2R)-1-(4-fluorophenoxy)-7-hydroxyhept-5-en-2-yl] benzenesulfonate is sourced from PubChem (CID 59048735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).