(2-carboxy-2-hydroxy-5-phenylpentyl)-(naphthalen-1-ylsulfanylmethyl)-oxophosphanium

C23H24O4PS+ — CID 18516571

IUPAC(2-carboxy-2-hydroxy-5-phenylpentyl)-(naphthalen-1-ylsulfanylmethyl)-oxophosphanium
SMILESO=C(O)C(O)(CCCc1ccccc1)C[P+](=O)CSc1cccc2ccccc12
InChIInChI=1S/C23H23O4PS/c24-22(25)23(26,15-7-10-18-8-2-1-3-9-18)16-28(27)17-29-21-14-6-12-19-11-4-5-13-20(19)21/h1-6,8-9,11-14,26H,7,10,15-17H2/p+1
InChIKeyXPMDKRWGLCSNIU-UHFFFAOYSA-O
MW427.48 g/mol
LogP5.56
Rot. Bonds10

About (2-carboxy-2-hydroxy-5-phenylpentyl)-(naphthalen-1-ylsulfanylmethyl)-oxophosphanium

(2-carboxy-2-hydroxy-5-phenylpentyl)-(naphthalen-1-ylsulfanylmethyl)-oxophosphanium (PubChem CID 18516571) has the molecular formula C23H24O4PS+ and a molecular weight of 427.48 g/mol. Its IUPAC name is (2-carboxy-2-hydroxy-5-phenylpentyl)-(naphthalen-1-ylsulfanylmethyl)-oxophosphanium.

Molecular Properties

Compound Name(2-carboxy-2-hydroxy-5-phenylpentyl)-(naphthalen-1-ylsulfanylmethyl)-oxophosphanium
PubChem CID18516571
Molecular FormulaC23H24O4PS+
Molecular Weight427.48 g/mol
Exact Mass427.11
IUPAC Name(2-carboxy-2-hydroxy-5-phenylpentyl)-(naphthalen-1-ylsulfanylmethyl)-oxophosphanium
SMILESO=C(O)C(O)(CCCc1ccccc1)C[P+](=O)CSc1cccc2ccccc12
InChIInChI=1S/C23H23O4PS/c24-22(25)23(26,15-7-10-18-8-2-1-3-9-18)16-28(27)17-29-21-14-6-12-19-11-4-5-13-20(19)21/h1-6,8-9,11-14,26H,7,10,15-17H2/p+1
InChIKeyXPMDKRWGLCSNIU-UHFFFAOYSA-O
XLogP5.56
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.48
LogP ≤ 55.56
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-carboxy-2-hydroxy-5-phenylpentyl)-oxo-(phenylsulfanylmethyl)phosphanium
CID 18516561
(2R)-2-ethyl-2-hydroxy-5-phenylpentanoic acid
CID 70212067
2-hydroxy-2-(3-phenylpropyl)propanedioic acid
CID 121011263
3-naphthalen-1-ylsulfanyl-1-phenylpropan-1-one
CID 12667048
4-naphthalen-1-ylbutanoyl 4-phenylbutanoate
CID 138543453
2-(naphthalen-1-ylmethyl)-5-phenylpentanoic acid
CID 14600094
2-methyl-2-(4-phenylbutyl)propanedioic acid
CID 22618855
2,2-dihydroxy-22-phenyldocosanoic acid
CID 54471325
3-(3-phenylpropylsulfanyl)propanoic acid
CID 24691537
3,3-dimethyl-1-naphthalen-1-ylsulfanylbutan-2-one
CID 40645894
1-naphthalen-1-yl-3-phenylpropan-1-one
CID 20764678
2-naphthalen-1-yl-N-(3-phenylpropyl)acetamide
CID 4807047

Frequently Asked Questions

What is the IUPAC name of (2-carboxy-2-hydroxy-5-phenylpentyl)-(naphthalen-1-ylsulfanylmethyl)-oxophosphanium?
The IUPAC name of (2-carboxy-2-hydroxy-5-phenylpentyl)-(naphthalen-1-ylsulfanylmethyl)-oxophosphanium (CID 18516571) is (2-carboxy-2-hydroxy-5-phenylpentyl)-(naphthalen-1-ylsulfanylmethyl)-oxophosphanium.
What is the SMILES notation for (2-carboxy-2-hydroxy-5-phenylpentyl)-(naphthalen-1-ylsulfanylmethyl)-oxophosphanium?
The canonical SMILES for (2-carboxy-2-hydroxy-5-phenylpentyl)-(naphthalen-1-ylsulfanylmethyl)-oxophosphanium is O=C(O)C(O)(CCCc1ccccc1)C[P+](=O)CSc1cccc2ccccc12.
What is the InChIKey of (2-carboxy-2-hydroxy-5-phenylpentyl)-(naphthalen-1-ylsulfanylmethyl)-oxophosphanium?
The InChIKey is XPMDKRWGLCSNIU-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H23O4PS/c24-22(25)23(26,15-7-10-18-8-2-1-3-9-18)16-28(27)17-29-21-14-6-12-19-11-4-5-13-20(19)21/h1-6,8-9,11-14,26H,7,10,15-17H2/p+1.
What are the key properties of (2-carboxy-2-hydroxy-5-phenylpentyl)-(naphthalen-1-ylsulfanylmethyl)-oxophosphanium?
(2-carboxy-2-hydroxy-5-phenylpentyl)-(naphthalen-1-ylsulfanylmethyl)-oxophosphanium has a molecular weight of 427.48 g/mol, XLogP of 5.56, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-carboxy-2-hydroxy-5-phenylpentyl)-(naphthalen-1-ylsulfanylmethyl)-oxophosphanium is sourced from PubChem (CID 18516571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).