7-[[5-(4-fluorophenoxy)-4-hydroxypentyl]-methylsulfonylamino]hept-5-ynoic acid

C19H26FNO6S — CID 21401588

IUPAC7-[[5-(4-fluorophenoxy)-4-hydroxypentyl]-methylsulfonylamino]hept-5-ynoic acid
SMILESCS(=O)(=O)N(CC#CCCCC(=O)O)CCCC(O)COc1ccc(F)cc1
InChIInChI=1S/C19H26FNO6S/c1-28(25,26)21(13-5-3-2-4-8-19(23)24)14-6-7-17(22)15-27-18-11-9-16(20)10-12-18/h9-12,17,22H,2,4,6-8,13-15H2,1H3,(H,23,24)
InChIKeyYGVDKGGRXDIBKK-UHFFFAOYSA-N
MW415.48 g/mol
LogP1.87
Rot. Bonds12

About 7-[[5-(4-fluorophenoxy)-4-hydroxypentyl]-methylsulfonylamino]hept-5-ynoic acid

7-[[5-(4-fluorophenoxy)-4-hydroxypentyl]-methylsulfonylamino]hept-5-ynoic acid (PubChem CID 21401588) has the molecular formula C19H26FNO6S and a molecular weight of 415.48 g/mol. Its IUPAC name is 7-[[5-(4-fluorophenoxy)-4-hydroxypentyl]-methylsulfonylamino]hept-5-ynoic acid.

Molecular Properties

Compound Name7-[[5-(4-fluorophenoxy)-4-hydroxypentyl]-methylsulfonylamino]hept-5-ynoic acid
PubChem CID21401588
Molecular FormulaC19H26FNO6S
Molecular Weight415.48 g/mol
Exact Mass415.15
IUPAC Name7-[[5-(4-fluorophenoxy)-4-hydroxypentyl]-methylsulfonylamino]hept-5-ynoic acid
SMILESCS(=O)(=O)N(CC#CCCCC(=O)O)CCCC(O)COc1ccc(F)cc1
InChIInChI=1S/C19H26FNO6S/c1-28(25,26)21(13-5-3-2-4-8-19(23)24)14-6-7-17(22)15-27-18-11-9-16(20)10-12-18/h9-12,17,22H,2,4,6-8,13-15H2,1H3,(H,23,24)
InChIKeyYGVDKGGRXDIBKK-UHFFFAOYSA-N
XLogP1.87
TPSA104.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.48
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-[[5-(4-fluorophenoxy)-4-hydroxypentyl]-methylsulfonylamino]hept-5-ynoic acid?
The IUPAC name of 7-[[5-(4-fluorophenoxy)-4-hydroxypentyl]-methylsulfonylamino]hept-5-ynoic acid (CID 21401588) is 7-[[5-(4-fluorophenoxy)-4-hydroxypentyl]-methylsulfonylamino]hept-5-ynoic acid.
What is the SMILES notation for 7-[[5-(4-fluorophenoxy)-4-hydroxypentyl]-methylsulfonylamino]hept-5-ynoic acid?
The canonical SMILES for 7-[[5-(4-fluorophenoxy)-4-hydroxypentyl]-methylsulfonylamino]hept-5-ynoic acid is CS(=O)(=O)N(CC#CCCCC(=O)O)CCCC(O)COc1ccc(F)cc1.
What is the InChIKey of 7-[[5-(4-fluorophenoxy)-4-hydroxypentyl]-methylsulfonylamino]hept-5-ynoic acid?
The InChIKey is YGVDKGGRXDIBKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26FNO6S/c1-28(25,26)21(13-5-3-2-4-8-19(23)24)14-6-7-17(22)15-27-18-11-9-16(20)10-12-18/h9-12,17,22H,2,4,6-8,13-15H2,1H3,(H,23,24).
What are the key properties of 7-[[5-(4-fluorophenoxy)-4-hydroxypentyl]-methylsulfonylamino]hept-5-ynoic acid?
7-[[5-(4-fluorophenoxy)-4-hydroxypentyl]-methylsulfonylamino]hept-5-ynoic acid has a molecular weight of 415.48 g/mol, XLogP of 1.87, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[5-(4-fluorophenoxy)-4-hydroxypentyl]-methylsulfonylamino]hept-5-ynoic acid is sourced from PubChem (CID 21401588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).