[1-carboxy-1-hydroxy-2-[3-[10-(3-phenoxyhexylsulfanyl)decan-2-yloxy]propoxy]ethyl]-oxophosphanium

C28H48O7PS+ — CID 150903647

IUPAC[1-carboxy-1-hydroxy-2-[3-[10-(3-phenoxyhexylsulfanyl)decan-2-yloxy]propoxy]ethyl]-oxophosphanium
SMILESCCCC(CCSCCCCCCCCC(C)OCCCOCC(O)([PH+]=O)C(=O)O)Oc1ccccc1
InChIInChI=1S/C28H47O7PS/c1-3-14-25(35-26-16-10-8-11-17-26)18-22-37-21-12-7-5-4-6-9-15-24(2)34-20-13-19-33-23-28(31,36-32)27(29)30/h8,10-11,16-17,24-25,31H,3-7,9,12-15,18-23H2,1-2H3,(H,29,30)/p+1
InChIKeyLANHWEMKTOZENG-UHFFFAOYSA-O
MW559.73 g/mol
LogP6.70
Rot. Bonds25

About [1-carboxy-1-hydroxy-2-[3-[10-(3-phenoxyhexylsulfanyl)decan-2-yloxy]propoxy]ethyl]-oxophosphanium

[1-carboxy-1-hydroxy-2-[3-[10-(3-phenoxyhexylsulfanyl)decan-2-yloxy]propoxy]ethyl]-oxophosphanium (PubChem CID 150903647) has the molecular formula C28H48O7PS+ and a molecular weight of 559.73 g/mol. Its IUPAC name is [1-carboxy-1-hydroxy-2-[3-[10-(3-phenoxyhexylsulfanyl)decan-2-yloxy]propoxy]ethyl]-oxophosphanium.

Molecular Properties

Compound Name[1-carboxy-1-hydroxy-2-[3-[10-(3-phenoxyhexylsulfanyl)decan-2-yloxy]propoxy]ethyl]-oxophosphanium
PubChem CID150903647
Molecular FormulaC28H48O7PS+
Molecular Weight559.73 g/mol
Exact Mass559.29
IUPAC Name[1-carboxy-1-hydroxy-2-[3-[10-(3-phenoxyhexylsulfanyl)decan-2-yloxy]propoxy]ethyl]-oxophosphanium
SMILESCCCC(CCSCCCCCCCCC(C)OCCCOCC(O)([PH+]=O)C(=O)O)Oc1ccccc1
InChIInChI=1S/C28H47O7PS/c1-3-14-25(35-26-16-10-8-11-17-26)18-22-37-21-12-7-5-4-6-9-15-24(2)34-20-13-19-33-23-28(31,36-32)27(29)30/h8,10-11,16-17,24-25,31H,3-7,9,12-15,18-23H2,1-2H3,(H,29,30)/p+1
InChIKeyLANHWEMKTOZENG-UHFFFAOYSA-O
XLogP6.70
TPSA102.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds25
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.73
LogP ≤ 56.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[1-carboxy-2-[3-(3-dodecylsulfonyldecan-2-yloxy)propoxy]-1-hydroxyethyl]-oxophosphanium
CID 154144362
3-[3-[3-(4-chlorophenoxy)-10-pentylsulfanyldecan-2-yl]oxypropoxy]-2-hydroxy-2-phosphorosopropanoic acid
CID 139831059
[carboxy-[3-(3-dodecylsulfanylnonan-2-yloxy)propoxy]-hydroxymethyl]-oxophosphanium
CID 154131748
tetracosan-8-yloxybenzene
CID 154135377
[1-carboxy-2-(2-decoxypropoxy)-1-hydroxy-2-(3-phenylundecylsulfanyl)ethyl]-oxophosphanium
CID 173307149
decan-2-yloxybenzene
CID 12838331
undecan-6-yloxybenzene
CID 130316504
2-amino-3-pentan-2-yloxy-2-phenylpropanoic acid
CID 102983991
4-[(5S)-dodecan-5-yl]oxybenzoic acid
CID 129396336
[1-carboxy-1-propoxy-2-(3-undecylsulfanyldecan-2-yloxy)ethyl]-oxophosphanium
CID 172685310
1-butan-2-yloxypentan-2-yloxybenzene
CID 58764439
4-[2-[(2S)-octan-2-yl]oxyethyl]benzoic acid
CID 14793841

Frequently Asked Questions

What is the IUPAC name of [1-carboxy-1-hydroxy-2-[3-[10-(3-phenoxyhexylsulfanyl)decan-2-yloxy]propoxy]ethyl]-oxophosphanium?
The IUPAC name of [1-carboxy-1-hydroxy-2-[3-[10-(3-phenoxyhexylsulfanyl)decan-2-yloxy]propoxy]ethyl]-oxophosphanium (CID 150903647) is [1-carboxy-1-hydroxy-2-[3-[10-(3-phenoxyhexylsulfanyl)decan-2-yloxy]propoxy]ethyl]-oxophosphanium.
What is the SMILES notation for [1-carboxy-1-hydroxy-2-[3-[10-(3-phenoxyhexylsulfanyl)decan-2-yloxy]propoxy]ethyl]-oxophosphanium?
The canonical SMILES for [1-carboxy-1-hydroxy-2-[3-[10-(3-phenoxyhexylsulfanyl)decan-2-yloxy]propoxy]ethyl]-oxophosphanium is CCCC(CCSCCCCCCCCC(C)OCCCOCC(O)([PH+]=O)C(=O)O)Oc1ccccc1.
What is the InChIKey of [1-carboxy-1-hydroxy-2-[3-[10-(3-phenoxyhexylsulfanyl)decan-2-yloxy]propoxy]ethyl]-oxophosphanium?
The InChIKey is LANHWEMKTOZENG-UHFFFAOYSA-O. The full InChI is InChI=1S/C28H47O7PS/c1-3-14-25(35-26-16-10-8-11-17-26)18-22-37-21-12-7-5-4-6-9-15-24(2)34-20-13-19-33-23-28(31,36-32)27(29)30/h8,10-11,16-17,24-25,31H,3-7,9,12-15,18-23H2,1-2H3,(H,29,30)/p+1.
What are the key properties of [1-carboxy-1-hydroxy-2-[3-[10-(3-phenoxyhexylsulfanyl)decan-2-yloxy]propoxy]ethyl]-oxophosphanium?
[1-carboxy-1-hydroxy-2-[3-[10-(3-phenoxyhexylsulfanyl)decan-2-yloxy]propoxy]ethyl]-oxophosphanium has a molecular weight of 559.73 g/mol, XLogP of 6.70, 25 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-carboxy-1-hydroxy-2-[3-[10-(3-phenoxyhexylsulfanyl)decan-2-yloxy]propoxy]ethyl]-oxophosphanium is sourced from PubChem (CID 150903647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).