3-(3-carboxyphenyl)propyl-hydroxy-oxophosphanium

C10H12O4P+ — CID 54058194

IUPAC3-(3-carboxyphenyl)propyl-hydroxy-oxophosphanium
SMILESO=C(O)c1cccc(CCC[P+](=O)O)c1
InChIInChI=1S/C10H11O4P/c11-10(12)9-5-1-3-8(7-9)4-2-6-15(13)14/h1,3,5,7H,2,4,6H2,(H-,11,12,13,14)/p+1
InChIKeyYBXOTADKAVGURA-UHFFFAOYSA-O
MW227.18 g/mol
LogP2.05
Rot. Bonds5

About 3-(3-carboxyphenyl)propyl-hydroxy-oxophosphanium

3-(3-carboxyphenyl)propyl-hydroxy-oxophosphanium (PubChem CID 54058194) has the molecular formula C10H12O4P+ and a molecular weight of 227.18 g/mol. Its IUPAC name is 3-(3-carboxyphenyl)propyl-hydroxy-oxophosphanium.

Molecular Properties

Compound Name3-(3-carboxyphenyl)propyl-hydroxy-oxophosphanium
PubChem CID54058194
Molecular FormulaC10H12O4P+
Molecular Weight227.18 g/mol
Exact Mass227.05
IUPAC Name3-(3-carboxyphenyl)propyl-hydroxy-oxophosphanium
SMILESO=C(O)c1cccc(CCC[P+](=O)O)c1
InChIInChI=1S/C10H11O4P/c11-10(12)9-5-1-3-8(7-9)4-2-6-15(13)14/h1,3,5,7H,2,4,6H2,(H-,11,12,13,14)/p+1
InChIKeyYBXOTADKAVGURA-UHFFFAOYSA-O
XLogP2.05
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.18
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(12-oxododecyl)benzoic acid
CID 87632066
3-(2-methylsulfanylethyl)benzoic acid
CID 115020753
3-[2-[acetyl(methyl)amino]ethyl]benzoic acid
CID 167729941
3-[(3S)-3-hydroxy-3-phenylpropyl]benzoic acid
CID 125468319
3-[2-[3-(2,2-dihydroxyethyl)phenyl]ethyl]benzoic acid
CID 18682979
3-(2-nitroethyl)benzoic acid
CID 55250732
2-[2-(3-carboxyphenyl)ethyl]benzoic acid
CID 22404884
3-octadec-7-enylbenzoic acid
CID 142668812
3-ethylbenzoic acid;propane
CID 177324794
3-[2-(carboxymethylamino)ethyl]benzoic acid
CID 177277751
3-(2,2,2-trifluoroethyl)benzoic acid
CID 14087914
3-(3-hydroxypentyl)benzoic acid
CID 174536442

Frequently Asked Questions

What is the IUPAC name of 3-(3-carboxyphenyl)propyl-hydroxy-oxophosphanium?
The IUPAC name of 3-(3-carboxyphenyl)propyl-hydroxy-oxophosphanium (CID 54058194) is 3-(3-carboxyphenyl)propyl-hydroxy-oxophosphanium.
What is the SMILES notation for 3-(3-carboxyphenyl)propyl-hydroxy-oxophosphanium?
The canonical SMILES for 3-(3-carboxyphenyl)propyl-hydroxy-oxophosphanium is O=C(O)c1cccc(CCC[P+](=O)O)c1.
What is the InChIKey of 3-(3-carboxyphenyl)propyl-hydroxy-oxophosphanium?
The InChIKey is YBXOTADKAVGURA-UHFFFAOYSA-O. The full InChI is InChI=1S/C10H11O4P/c11-10(12)9-5-1-3-8(7-9)4-2-6-15(13)14/h1,3,5,7H,2,4,6H2,(H-,11,12,13,14)/p+1.
What are the key properties of 3-(3-carboxyphenyl)propyl-hydroxy-oxophosphanium?
3-(3-carboxyphenyl)propyl-hydroxy-oxophosphanium has a molecular weight of 227.18 g/mol, XLogP of 2.05, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-carboxyphenyl)propyl-hydroxy-oxophosphanium is sourced from PubChem (CID 54058194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).