[1-carboxy-2-[3-(3-dodecylsulfonyldecan-2-yloxy)propoxy]-1-hydroxyethyl]-oxophosphanium

C28H56O8PS+ — CID 154144362

IUPAC[1-carboxy-2-[3-(3-dodecylsulfonyldecan-2-yloxy)propoxy]-1-hydroxyethyl]-oxophosphanium
SMILESCCCCCCCCCCCCS(=O)(=O)C(CCCCCCC)C(C)OCCCOCC(O)([PH+]=O)C(=O)O
InChIInChI=1S/C28H55O8PS/c1-4-6-8-10-11-12-13-14-16-18-23-38(33,34)26(20-17-15-9-7-5-2)25(3)36-22-19-21-35-24-28(31,37-32)27(29)30/h25-26,31H,4-24H2,1-3H3,(H,29,30)/p+1
InChIKeyAAEFZPGXGYQUAA-UHFFFAOYSA-O
MW583.79 g/mol
LogP6.66
Rot. Bonds28

About [1-carboxy-2-[3-(3-dodecylsulfonyldecan-2-yloxy)propoxy]-1-hydroxyethyl]-oxophosphanium

[1-carboxy-2-[3-(3-dodecylsulfonyldecan-2-yloxy)propoxy]-1-hydroxyethyl]-oxophosphanium (PubChem CID 154144362) has the molecular formula C28H56O8PS+ and a molecular weight of 583.79 g/mol. Its IUPAC name is [1-carboxy-2-[3-(3-dodecylsulfonyldecan-2-yloxy)propoxy]-1-hydroxyethyl]-oxophosphanium.

Molecular Properties

Compound Name[1-carboxy-2-[3-(3-dodecylsulfonyldecan-2-yloxy)propoxy]-1-hydroxyethyl]-oxophosphanium
PubChem CID154144362
Molecular FormulaC28H56O8PS+
Molecular Weight583.79 g/mol
Exact Mass583.34
IUPAC Name[1-carboxy-2-[3-(3-dodecylsulfonyldecan-2-yloxy)propoxy]-1-hydroxyethyl]-oxophosphanium
SMILESCCCCCCCCCCCCS(=O)(=O)C(CCCCCCC)C(C)OCCCOCC(O)([PH+]=O)C(=O)O
InChIInChI=1S/C28H55O8PS/c1-4-6-8-10-11-12-13-14-16-18-23-38(33,34)26(20-17-15-9-7-5-2)25(3)36-22-19-21-35-24-28(31,37-32)27(29)30/h25-26,31H,4-24H2,1-3H3,(H,29,30)/p+1
InChIKeyAAEFZPGXGYQUAA-UHFFFAOYSA-O
XLogP6.66
TPSA127.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds28
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.79
LogP ≤ 56.66
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-1-hydroxy-2-[3-(3-undecylsulfanyldodecan-2-yloxy)propoxy]ethyl]-oxophosphanium
CID 154129234
3-(3-dodecylsulfonyldecan-2-yloxy)propyl dihydrogen phosphate
CID 142941551
3-(3-undecylsulfonyldecan-2-yloxy)propyl dihydrogen phosphate
CID 142941546
(carboxy-hydroxy-propoxymethyl)-(3-dodecylsulfonyldecan-2-yloxy)-oxophosphanium
CID 151210374
2-[3-dodecylsulfonyldecan-2-yloxy(hydroxy)phosphoryl]-2-propoxypropanoic acid
CID 140991752
[1-carboxy-1-hydroxy-2-[3-[10-(3-phenoxyhexylsulfanyl)decan-2-yloxy]propoxy]ethyl]-oxophosphanium
CID 150903647
[carboxy-[3-(3-dodecylsulfanylnonan-2-yloxy)propoxy]-hydroxymethyl]-oxophosphanium
CID 154131748
3-undecylsulfonyldecan-2-ol
CID 173314818
3-dodecylsulfonyldecan-2-ylperoxycarbonyl(propoxy)phosphinic acid
CID 23284318
3-decylsulfanyl-2-[3-[3-(3-decylsulfanyldecan-2-yloxy)propoxy]propoxy]decane
CID 142755598
[1-carboxy-1-hydroxy-2-propoxy-2-(3-undecylsulfanylundecan-2-yloxy)ethyl]-oxophosphanium
CID 151051096
2-(3-nonoxypropoxy)hexanoic acid
CID 175887191

Frequently Asked Questions

What is the IUPAC name of [1-carboxy-2-[3-(3-dodecylsulfonyldecan-2-yloxy)propoxy]-1-hydroxyethyl]-oxophosphanium?
The IUPAC name of [1-carboxy-2-[3-(3-dodecylsulfonyldecan-2-yloxy)propoxy]-1-hydroxyethyl]-oxophosphanium (CID 154144362) is [1-carboxy-2-[3-(3-dodecylsulfonyldecan-2-yloxy)propoxy]-1-hydroxyethyl]-oxophosphanium.
What is the SMILES notation for [1-carboxy-2-[3-(3-dodecylsulfonyldecan-2-yloxy)propoxy]-1-hydroxyethyl]-oxophosphanium?
The canonical SMILES for [1-carboxy-2-[3-(3-dodecylsulfonyldecan-2-yloxy)propoxy]-1-hydroxyethyl]-oxophosphanium is CCCCCCCCCCCCS(=O)(=O)C(CCCCCCC)C(C)OCCCOCC(O)([PH+]=O)C(=O)O.
What is the InChIKey of [1-carboxy-2-[3-(3-dodecylsulfonyldecan-2-yloxy)propoxy]-1-hydroxyethyl]-oxophosphanium?
The InChIKey is AAEFZPGXGYQUAA-UHFFFAOYSA-O. The full InChI is InChI=1S/C28H55O8PS/c1-4-6-8-10-11-12-13-14-16-18-23-38(33,34)26(20-17-15-9-7-5-2)25(3)36-22-19-21-35-24-28(31,37-32)27(29)30/h25-26,31H,4-24H2,1-3H3,(H,29,30)/p+1.
What are the key properties of [1-carboxy-2-[3-(3-dodecylsulfonyldecan-2-yloxy)propoxy]-1-hydroxyethyl]-oxophosphanium?
[1-carboxy-2-[3-(3-dodecylsulfonyldecan-2-yloxy)propoxy]-1-hydroxyethyl]-oxophosphanium has a molecular weight of 583.79 g/mol, XLogP of 6.66, 28 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-carboxy-2-[3-(3-dodecylsulfonyldecan-2-yloxy)propoxy]-1-hydroxyethyl]-oxophosphanium is sourced from PubChem (CID 154144362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).