2-[hydroxy(thiophen-2-ylmethyl)phosphoryl]oxy-2-phenylacetic acid

C13H13O5PS — CID 18472738

IUPAC2-[hydroxy(thiophen-2-ylmethyl)phosphoryl]oxy-2-phenylacetic acid
SMILESO=C(O)C(OP(=O)(O)Cc1cccs1)c1ccccc1
InChIInChI=1S/C13H13O5PS/c14-13(15)12(10-5-2-1-3-6-10)18-19(16,17)9-11-7-4-8-20-11/h1-8,12H,9H2,(H,14,15)(H,16,17)
InChIKeySOOJACFQEJQKOR-UHFFFAOYSA-N
MW312.28 g/mol
LogP3.28
Rot. Bonds6

About 2-[hydroxy(thiophen-2-ylmethyl)phosphoryl]oxy-2-phenylacetic acid

2-[hydroxy(thiophen-2-ylmethyl)phosphoryl]oxy-2-phenylacetic acid (PubChem CID 18472738) has the molecular formula C13H13O5PS and a molecular weight of 312.28 g/mol. Its IUPAC name is 2-[hydroxy(thiophen-2-ylmethyl)phosphoryl]oxy-2-phenylacetic acid.

Molecular Properties

Compound Name2-[hydroxy(thiophen-2-ylmethyl)phosphoryl]oxy-2-phenylacetic acid
PubChem CID18472738
Molecular FormulaC13H13O5PS
Molecular Weight312.28 g/mol
Exact Mass312.02
IUPAC Name2-[hydroxy(thiophen-2-ylmethyl)phosphoryl]oxy-2-phenylacetic acid
SMILESO=C(O)C(OP(=O)(O)Cc1cccs1)c1ccccc1
InChIInChI=1S/C13H13O5PS/c14-13(15)12(10-5-2-1-3-6-10)18-19(16,17)9-11-7-4-8-20-11/h1-8,12H,9H2,(H,14,15)(H,16,17)
InChIKeySOOJACFQEJQKOR-UHFFFAOYSA-N
XLogP3.28
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.28
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[butyl(hydroxy)phosphoryl]oxy-2-phenylacetic acid
CID 18472838
2-phenyl-3-(thiophen-2-ylmethoxy)propanoic acid
CID 63073472
(2R)-2-phenyl-3-thiophen-2-ylpropanoate
CID 6920017
(2R)-2-(2-thiophen-2-ylethoxy)propanoic acid
CID 104875253
[(1R)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 2-thiophen-2-ylacetate
CID 7799353
(2R)-2-hydroxy-3-thiophen-2-ylpropanoic acid
CID 39236389
2-hydroxy-3-thiophen-2-ylpropanoic acid
CID 57167888
2,3-dimethyl-4-thiophen-2-ylbutanoic acid
CID 81007832
N-benzhydryl-2-thiophen-2-ylacetamide
CID 785978
(2R)-2-phenyl-2-(thiophen-2-ylmethylcarbamoylamino)acetic acid
CID 61194297
2-thiophen-2-ylethyl 3-amino-2-phenylpropanoate
CID 62878139
N-(2-chloro-1-phenylethyl)-2-thiophen-2-ylacetamide
CID 113272323

Frequently Asked Questions

What is the IUPAC name of 2-[hydroxy(thiophen-2-ylmethyl)phosphoryl]oxy-2-phenylacetic acid?
The IUPAC name of 2-[hydroxy(thiophen-2-ylmethyl)phosphoryl]oxy-2-phenylacetic acid (CID 18472738) is 2-[hydroxy(thiophen-2-ylmethyl)phosphoryl]oxy-2-phenylacetic acid.
What is the SMILES notation for 2-[hydroxy(thiophen-2-ylmethyl)phosphoryl]oxy-2-phenylacetic acid?
The canonical SMILES for 2-[hydroxy(thiophen-2-ylmethyl)phosphoryl]oxy-2-phenylacetic acid is O=C(O)C(OP(=O)(O)Cc1cccs1)c1ccccc1.
What is the InChIKey of 2-[hydroxy(thiophen-2-ylmethyl)phosphoryl]oxy-2-phenylacetic acid?
The InChIKey is SOOJACFQEJQKOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13O5PS/c14-13(15)12(10-5-2-1-3-6-10)18-19(16,17)9-11-7-4-8-20-11/h1-8,12H,9H2,(H,14,15)(H,16,17).
What are the key properties of 2-[hydroxy(thiophen-2-ylmethyl)phosphoryl]oxy-2-phenylacetic acid?
2-[hydroxy(thiophen-2-ylmethyl)phosphoryl]oxy-2-phenylacetic acid has a molecular weight of 312.28 g/mol, XLogP of 3.28, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[hydroxy(thiophen-2-ylmethyl)phosphoryl]oxy-2-phenylacetic acid is sourced from PubChem (CID 18472738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).