6-[benzyl(hydroxy)phosphoryl]-5-thiophen-3-ylhexanoic acid

C17H21O4PS — CID 57078465

IUPAC6-[benzyl(hydroxy)phosphoryl]-5-thiophen-3-ylhexanoic acid
SMILESO=C(O)CCCC(CP(=O)(O)Cc1ccccc1)c1ccsc1
InChIInChI=1S/C17H21O4PS/c18-17(19)8-4-7-15(16-9-10-23-13-16)12-22(20,21)11-14-5-2-1-3-6-14/h1-3,5-6,9-10,13,15H,4,7-8,11-12H2,(H,18,19)(H,20,21)
InChIKeyATSHCIOXPSBCDC-UHFFFAOYSA-N
MW352.39 g/mol
LogP4.56
Rot. Bonds9

About 6-[benzyl(hydroxy)phosphoryl]-5-thiophen-3-ylhexanoic acid

6-[benzyl(hydroxy)phosphoryl]-5-thiophen-3-ylhexanoic acid (PubChem CID 57078465) has the molecular formula C17H21O4PS and a molecular weight of 352.39 g/mol. Its IUPAC name is 6-[benzyl(hydroxy)phosphoryl]-5-thiophen-3-ylhexanoic acid.

Molecular Properties

Compound Name6-[benzyl(hydroxy)phosphoryl]-5-thiophen-3-ylhexanoic acid
PubChem CID57078465
Molecular FormulaC17H21O4PS
Molecular Weight352.39 g/mol
Exact Mass352.09
IUPAC Name6-[benzyl(hydroxy)phosphoryl]-5-thiophen-3-ylhexanoic acid
SMILESO=C(O)CCCC(CP(=O)(O)Cc1ccccc1)c1ccsc1
InChIInChI=1S/C17H21O4PS/c18-17(19)8-4-7-15(16-9-10-23-13-16)12-22(20,21)11-14-5-2-1-3-6-14/h1-3,5-6,9-10,13,15H,4,7-8,11-12H2,(H,18,19)(H,20,21)
InChIKeyATSHCIOXPSBCDC-UHFFFAOYSA-N
XLogP4.56
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[benzyl(hydroxy)phosphoryl]-5-thiophen-3-ylhexanoic acid?
The IUPAC name of 6-[benzyl(hydroxy)phosphoryl]-5-thiophen-3-ylhexanoic acid (CID 57078465) is 6-[benzyl(hydroxy)phosphoryl]-5-thiophen-3-ylhexanoic acid.
What is the SMILES notation for 6-[benzyl(hydroxy)phosphoryl]-5-thiophen-3-ylhexanoic acid?
The canonical SMILES for 6-[benzyl(hydroxy)phosphoryl]-5-thiophen-3-ylhexanoic acid is O=C(O)CCCC(CP(=O)(O)Cc1ccccc1)c1ccsc1.
What is the InChIKey of 6-[benzyl(hydroxy)phosphoryl]-5-thiophen-3-ylhexanoic acid?
The InChIKey is ATSHCIOXPSBCDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21O4PS/c18-17(19)8-4-7-15(16-9-10-23-13-16)12-22(20,21)11-14-5-2-1-3-6-14/h1-3,5-6,9-10,13,15H,4,7-8,11-12H2,(H,18,19)(H,20,21).
What are the key properties of 6-[benzyl(hydroxy)phosphoryl]-5-thiophen-3-ylhexanoic acid?
6-[benzyl(hydroxy)phosphoryl]-5-thiophen-3-ylhexanoic acid has a molecular weight of 352.39 g/mol, XLogP of 4.56, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[benzyl(hydroxy)phosphoryl]-5-thiophen-3-ylhexanoic acid is sourced from PubChem (CID 57078465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).