(carboxy-hydroxy-propoxymethyl)-(3-dodecylsulfonyldecan-2-yloxy)-oxophosphanium

C27H54O8PS+ — CID 151210374

IUPAC(carboxy-hydroxy-propoxymethyl)-(3-dodecylsulfonyldecan-2-yloxy)-oxophosphanium
SMILESCCCCCCCCCCCCS(=O)(=O)C(CCCCCCC)C(C)O[P+](=O)C(O)(OCCC)C(=O)O
InChIInChI=1S/C27H53O8PS/c1-5-8-10-12-13-14-15-16-18-20-23-37(32,33)25(21-19-17-11-9-6-2)24(4)35-36(31)27(30,26(28)29)34-22-7-3/h24-25,30H,5-23H2,1-4H3/p+1
InChIKeyKQSBVWZDWGMHMI-UHFFFAOYSA-O
MW569.76 g/mol
LogP7.36
Rot. Bonds26

About (carboxy-hydroxy-propoxymethyl)-(3-dodecylsulfonyldecan-2-yloxy)-oxophosphanium

(carboxy-hydroxy-propoxymethyl)-(3-dodecylsulfonyldecan-2-yloxy)-oxophosphanium (PubChem CID 151210374) has the molecular formula C27H54O8PS+ and a molecular weight of 569.76 g/mol. Its IUPAC name is (carboxy-hydroxy-propoxymethyl)-(3-dodecylsulfonyldecan-2-yloxy)-oxophosphanium.

Molecular Properties

Compound Name(carboxy-hydroxy-propoxymethyl)-(3-dodecylsulfonyldecan-2-yloxy)-oxophosphanium
PubChem CID151210374
Molecular FormulaC27H54O8PS+
Molecular Weight569.76 g/mol
Exact Mass569.33
IUPAC Name(carboxy-hydroxy-propoxymethyl)-(3-dodecylsulfonyldecan-2-yloxy)-oxophosphanium
SMILESCCCCCCCCCCCCS(=O)(=O)C(CCCCCCC)C(C)O[P+](=O)C(O)(OCCC)C(=O)O
InChIInChI=1S/C27H53O8PS/c1-5-8-10-12-13-14-15-16-18-20-23-37(32,33)25(21-19-17-11-9-6-2)24(4)35-36(31)27(30,26(28)29)34-22-7-3/h24-25,30H,5-23H2,1-4H3/p+1
InChIKeyKQSBVWZDWGMHMI-UHFFFAOYSA-O
XLogP7.36
TPSA127.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds26
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.76
LogP ≤ 57.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze (carboxy-hydroxy-propoxymethyl)-(3-dodecylsulfonyldecan-2-yloxy)-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-[3-dodecylsulfonyldecan-2-yloxy(hydroxy)phosphoryl]-2-propoxypropanoic acid
CID 140991752
[1-carboxy-2-[3-(3-dodecylsulfonyldecan-2-yloxy)propoxy]-1-hydroxyethyl]-oxophosphanium
CID 154144362
3-dodecylsulfonyldecan-2-ylperoxycarbonyl(propoxy)phosphinic acid
CID 23284318
3-undecylsulfonyldecan-2-ol
CID 173314818
[carboxy-(3-dodecylsulfanyldodecan-2-yloxy)-hydroxymethyl]-oxo-propoxyphosphanium
CID 151425290
3-(3-undecylsulfonyldecan-2-yloxy)propyl dihydrogen phosphate
CID 142941546
3-(3-dodecylsulfonyldecan-2-yloxy)propyl dihydrogen phosphate
CID 142941551
2-octadecylsulfonylpropanoic acid
CID 22623737
[1-carboxy-1-hydroxy-2-(3-undecylsulfanylnonan-2-yloxy)ethyl]-oxo-propoxyphosphanium
CID 151725753
2,3-bis(octylsulfonyl)butanedioic acid
CID 140975945
3-methyl-2-nonylsulfonylbutanoic acid
CID 82182851
titanium;2,2,3-tripropoxyoctadecanoic acid
CID 175039838

Frequently Asked Questions

What is the IUPAC name of (carboxy-hydroxy-propoxymethyl)-(3-dodecylsulfonyldecan-2-yloxy)-oxophosphanium?
The IUPAC name of (carboxy-hydroxy-propoxymethyl)-(3-dodecylsulfonyldecan-2-yloxy)-oxophosphanium (CID 151210374) is (carboxy-hydroxy-propoxymethyl)-(3-dodecylsulfonyldecan-2-yloxy)-oxophosphanium.
What is the SMILES notation for (carboxy-hydroxy-propoxymethyl)-(3-dodecylsulfonyldecan-2-yloxy)-oxophosphanium?
The canonical SMILES for (carboxy-hydroxy-propoxymethyl)-(3-dodecylsulfonyldecan-2-yloxy)-oxophosphanium is CCCCCCCCCCCCS(=O)(=O)C(CCCCCCC)C(C)O[P+](=O)C(O)(OCCC)C(=O)O.
What is the InChIKey of (carboxy-hydroxy-propoxymethyl)-(3-dodecylsulfonyldecan-2-yloxy)-oxophosphanium?
The InChIKey is KQSBVWZDWGMHMI-UHFFFAOYSA-O. The full InChI is InChI=1S/C27H53O8PS/c1-5-8-10-12-13-14-15-16-18-20-23-37(32,33)25(21-19-17-11-9-6-2)24(4)35-36(31)27(30,26(28)29)34-22-7-3/h24-25,30H,5-23H2,1-4H3/p+1.
What are the key properties of (carboxy-hydroxy-propoxymethyl)-(3-dodecylsulfonyldecan-2-yloxy)-oxophosphanium?
(carboxy-hydroxy-propoxymethyl)-(3-dodecylsulfonyldecan-2-yloxy)-oxophosphanium has a molecular weight of 569.76 g/mol, XLogP of 7.36, 26 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (carboxy-hydroxy-propoxymethyl)-(3-dodecylsulfonyldecan-2-yloxy)-oxophosphanium is sourced from PubChem (CID 151210374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).