(2-carboxy-2-hydroxy-5-phenylpentyl)-oxo-(phenylsulfanylmethyl)phosphanium

C19H22O4PS+ — CID 18516561

IUPAC(2-carboxy-2-hydroxy-5-phenylpentyl)-oxo-(phenylsulfanylmethyl)phosphanium
SMILESO=C(O)C(O)(CCCc1ccccc1)C[P+](=O)CSc1ccccc1
InChIInChI=1S/C19H21O4PS/c20-18(21)19(22,13-7-10-16-8-3-1-4-9-16)14-24(23)15-25-17-11-5-2-6-12-17/h1-6,8-9,11-12,22H,7,10,13-15H2/p+1
InChIKeyGUYJECIOCZFIIN-UHFFFAOYSA-O
MW377.42 g/mol
LogP4.40
Rot. Bonds10

About (2-carboxy-2-hydroxy-5-phenylpentyl)-oxo-(phenylsulfanylmethyl)phosphanium

(2-carboxy-2-hydroxy-5-phenylpentyl)-oxo-(phenylsulfanylmethyl)phosphanium (PubChem CID 18516561) has the molecular formula C19H22O4PS+ and a molecular weight of 377.42 g/mol. Its IUPAC name is (2-carboxy-2-hydroxy-5-phenylpentyl)-oxo-(phenylsulfanylmethyl)phosphanium.

Molecular Properties

Compound Name(2-carboxy-2-hydroxy-5-phenylpentyl)-oxo-(phenylsulfanylmethyl)phosphanium
PubChem CID18516561
Molecular FormulaC19H22O4PS+
Molecular Weight377.42 g/mol
Exact Mass377.10
IUPAC Name(2-carboxy-2-hydroxy-5-phenylpentyl)-oxo-(phenylsulfanylmethyl)phosphanium
SMILESO=C(O)C(O)(CCCc1ccccc1)C[P+](=O)CSc1ccccc1
InChIInChI=1S/C19H21O4PS/c20-18(21)19(22,13-7-10-16-8-3-1-4-9-16)14-24(23)15-25-17-11-5-2-6-12-17/h1-6,8-9,11-12,22H,7,10,13-15H2/p+1
InChIKeyGUYJECIOCZFIIN-UHFFFAOYSA-O
XLogP4.40
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.42
LogP ≤ 54.40
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)-(naphthalen-1-ylsulfanylmethyl)-oxophosphanium
CID 18516571
(2R)-2-ethyl-2-hydroxy-5-phenylpentanoic acid
CID 70212067
2-hydroxy-2-(3-phenylpropyl)propanedioic acid
CID 121011263
4-(3-phenylpropylsulfanyl)benzoic acid
CID 22487003
4-(2-phenylsulfanylethyl)benzoic acid
CID 22986814
2-methyl-2-(4-phenylbutyl)propanedioic acid
CID 22618855
3-(3-phenylpropylsulfanyl)propanoic acid
CID 24691537
2,2-dihydroxy-22-phenyldocosanoic acid
CID 54471325
2-[4-(2-phenylethylsulfanyl)phenyl]acetic acid
CID 64926976
4-(3-phenylpropylsulfanylmethyl)benzoic acid
CID 82178239
2,2-dihydroxy-4-phenylbutanoic acid
CID 54448569
2-hydroxy-4-oxo-2-(2-phenylethyl)pentanoic acid
CID 22937872

Frequently Asked Questions

What is the IUPAC name of (2-carboxy-2-hydroxy-5-phenylpentyl)-oxo-(phenylsulfanylmethyl)phosphanium?
The IUPAC name of (2-carboxy-2-hydroxy-5-phenylpentyl)-oxo-(phenylsulfanylmethyl)phosphanium (CID 18516561) is (2-carboxy-2-hydroxy-5-phenylpentyl)-oxo-(phenylsulfanylmethyl)phosphanium.
What is the SMILES notation for (2-carboxy-2-hydroxy-5-phenylpentyl)-oxo-(phenylsulfanylmethyl)phosphanium?
The canonical SMILES for (2-carboxy-2-hydroxy-5-phenylpentyl)-oxo-(phenylsulfanylmethyl)phosphanium is O=C(O)C(O)(CCCc1ccccc1)C[P+](=O)CSc1ccccc1.
What is the InChIKey of (2-carboxy-2-hydroxy-5-phenylpentyl)-oxo-(phenylsulfanylmethyl)phosphanium?
The InChIKey is GUYJECIOCZFIIN-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H21O4PS/c20-18(21)19(22,13-7-10-16-8-3-1-4-9-16)14-24(23)15-25-17-11-5-2-6-12-17/h1-6,8-9,11-12,22H,7,10,13-15H2/p+1.
What are the key properties of (2-carboxy-2-hydroxy-5-phenylpentyl)-oxo-(phenylsulfanylmethyl)phosphanium?
(2-carboxy-2-hydroxy-5-phenylpentyl)-oxo-(phenylsulfanylmethyl)phosphanium has a molecular weight of 377.42 g/mol, XLogP of 4.40, 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)-oxo-(phenylsulfanylmethyl)phosphanium is sourced from PubChem (CID 18516561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).