(5-carboxy-5-hydroxy-3-methylpentyl)-(naphthalen-2-ylsulfanylmethyl)-oxophosphanium

C18H22O4PS+ — CID 57316343

IUPAC(5-carboxy-5-hydroxy-3-methylpentyl)-(naphthalen-2-ylsulfanylmethyl)-oxophosphanium
SMILESCC(CC[P+](=O)CSc1ccc2ccccc2c1)CC(O)C(=O)O
InChIInChI=1S/C18H21O4PS/c1-13(10-17(19)18(20)21)8-9-23(22)12-24-16-7-6-14-4-2-3-5-15(14)11-16/h2-7,11,13,17,19H,8-10,12H2,1H3/p+1
InChIKeyHBBRWAKVPPIONW-UHFFFAOYSA-O
MW365.41 g/mol
LogP4.58
Rot. Bonds9

About (5-carboxy-5-hydroxy-3-methylpentyl)-(naphthalen-2-ylsulfanylmethyl)-oxophosphanium

(5-carboxy-5-hydroxy-3-methylpentyl)-(naphthalen-2-ylsulfanylmethyl)-oxophosphanium (PubChem CID 57316343) has the molecular formula C18H22O4PS+ and a molecular weight of 365.41 g/mol. Its IUPAC name is (5-carboxy-5-hydroxy-3-methylpentyl)-(naphthalen-2-ylsulfanylmethyl)-oxophosphanium.

Molecular Properties

Compound Name(5-carboxy-5-hydroxy-3-methylpentyl)-(naphthalen-2-ylsulfanylmethyl)-oxophosphanium
PubChem CID57316343
Molecular FormulaC18H22O4PS+
Molecular Weight365.41 g/mol
Exact Mass365.10
IUPAC Name(5-carboxy-5-hydroxy-3-methylpentyl)-(naphthalen-2-ylsulfanylmethyl)-oxophosphanium
SMILESCC(CC[P+](=O)CSc1ccc2ccccc2c1)CC(O)C(=O)O
InChIInChI=1S/C18H21O4PS/c1-13(10-17(19)18(20)21)8-9-23(22)12-24-16-7-6-14-4-2-3-5-15(14)11-16/h2-7,11,13,17,19H,8-10,12H2,1H3/p+1
InChIKeyHBBRWAKVPPIONW-UHFFFAOYSA-O
XLogP4.58
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.41
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (5-carboxy-5-hydroxy-3-methylpentyl)-(naphthalen-2-ylsulfanylmethyl)-oxophosphanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-methyl-3-naphthalen-2-ylsulfanylpropanoic acid
CID 43538170
(6-ethoxy-3-methyl-6-oxohexyl)-oxo-(quinolin-2-ylsulfanylmethyl)phosphanium
CID 57161559
(2-carboxy-2-ethoxy-4-methylpentan-3-ylidene)-(naphthalen-2-ylsulfanylmethyl)-oxidophosphanium
CID 140971119
2-(naphthalen-2-ylsulfanylmethyl)benzoic acid
CID 22683037
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-naphthalen-2-ylsulfanylpropanoic acid
CID 54317940
(3S)-4-naphthalen-2-ylsulfanyl-3-phenylbutanoic acid
CID 124637826
2-methyl-3-[methyl-(2-naphthalen-2-ylsulfanylacetyl)amino]propanoic acid
CID 119228669
1,3-bis(naphthalen-2-ylsulfanyl)propan-2-ol
CID 70684265
(2R,3R)-1,4-bis(naphthalen-2-ylsulfanyl)butane-2,3-diol
CID 101186685
(1-ethoxy-2,4-dimethyl-1-oxopentan-2-yl)-(naphthalen-2-ylsulfanylmethyl)-oxophosphanium
CID 67615408
1-hydroxy-3-methyl-1-naphthalen-2-ylbutan-2-one
CID 23568525
4-methyl-2-naphthalen-2-ylpentanoic acid
CID 54477032

Frequently Asked Questions

What is the IUPAC name of (5-carboxy-5-hydroxy-3-methylpentyl)-(naphthalen-2-ylsulfanylmethyl)-oxophosphanium?
The IUPAC name of (5-carboxy-5-hydroxy-3-methylpentyl)-(naphthalen-2-ylsulfanylmethyl)-oxophosphanium (CID 57316343) is (5-carboxy-5-hydroxy-3-methylpentyl)-(naphthalen-2-ylsulfanylmethyl)-oxophosphanium.
What is the SMILES notation for (5-carboxy-5-hydroxy-3-methylpentyl)-(naphthalen-2-ylsulfanylmethyl)-oxophosphanium?
The canonical SMILES for (5-carboxy-5-hydroxy-3-methylpentyl)-(naphthalen-2-ylsulfanylmethyl)-oxophosphanium is CC(CC[P+](=O)CSc1ccc2ccccc2c1)CC(O)C(=O)O.
What is the InChIKey of (5-carboxy-5-hydroxy-3-methylpentyl)-(naphthalen-2-ylsulfanylmethyl)-oxophosphanium?
The InChIKey is HBBRWAKVPPIONW-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H21O4PS/c1-13(10-17(19)18(20)21)8-9-23(22)12-24-16-7-6-14-4-2-3-5-15(14)11-16/h2-7,11,13,17,19H,8-10,12H2,1H3/p+1.
What are the key properties of (5-carboxy-5-hydroxy-3-methylpentyl)-(naphthalen-2-ylsulfanylmethyl)-oxophosphanium?
(5-carboxy-5-hydroxy-3-methylpentyl)-(naphthalen-2-ylsulfanylmethyl)-oxophosphanium has a molecular weight of 365.41 g/mol, XLogP of 4.58, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-carboxy-5-hydroxy-3-methylpentyl)-(naphthalen-2-ylsulfanylmethyl)-oxophosphanium is sourced from PubChem (CID 57316343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).