3-(3-dodecylsulfonyldecan-2-yloxy)propyl dihydrogen phosphate

C25H53O7PS — CID 142941551

IUPAC3-(3-dodecylsulfonyldecan-2-yloxy)propyl dihydrogen phosphate
SMILESCCCCCCCCCCCCS(=O)(=O)C(CCCCCCC)C(C)OCCCOP(=O)(O)O
InChIInChI=1S/C25H53O7PS/c1-4-6-8-10-11-12-13-14-16-18-23-34(29,30)25(20-17-15-9-7-5-2)24(3)31-21-19-22-32-33(26,27)28/h24-25H,4-23H2,1-3H3,(H2,26,27,28)
InChIKeyHILJIQSADBYNQW-UHFFFAOYSA-N
MW528.73 g/mol
LogP6.96
Rot. Bonds25

About 3-(3-dodecylsulfonyldecan-2-yloxy)propyl dihydrogen phosphate

3-(3-dodecylsulfonyldecan-2-yloxy)propyl dihydrogen phosphate (PubChem CID 142941551) has the molecular formula C25H53O7PS and a molecular weight of 528.73 g/mol. Its IUPAC name is 3-(3-dodecylsulfonyldecan-2-yloxy)propyl dihydrogen phosphate.

Molecular Properties

Compound Name3-(3-dodecylsulfonyldecan-2-yloxy)propyl dihydrogen phosphate
PubChem CID142941551
Molecular FormulaC25H53O7PS
Molecular Weight528.73 g/mol
Exact Mass528.32
IUPAC Name3-(3-dodecylsulfonyldecan-2-yloxy)propyl dihydrogen phosphate
SMILESCCCCCCCCCCCCS(=O)(=O)C(CCCCCCC)C(C)OCCCOP(=O)(O)O
InChIInChI=1S/C25H53O7PS/c1-4-6-8-10-11-12-13-14-16-18-23-34(29,30)25(20-17-15-9-7-5-2)24(3)31-21-19-22-32-33(26,27)28/h24-25H,4-23H2,1-3H3,(H2,26,27,28)
InChIKeyHILJIQSADBYNQW-UHFFFAOYSA-N
XLogP6.96
TPSA110.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds25
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.73
LogP ≤ 56.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-(3-dodecylsulfonyldecan-2-yloxy)propyl dihydrogen phosphate 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

3-(3-undecylsulfonyldecan-2-yloxy)propyl dihydrogen phosphate
CID 142941546
3-(3-undecylsulfanyldecan-2-yloxy)propyl dihydrogen phosphate
CID 142941544
3-(3-decylsulfanyldecan-2-yloxy)propyl dihydrogen phosphate
CID 142941541
3-dodecylsulfonyldecan-2-ylperoxycarbonyl(propoxy)phosphinic acid
CID 23284318
[1-carboxy-2-[3-(3-dodecylsulfonyldecan-2-yloxy)propoxy]-1-hydroxyethyl]-oxophosphanium
CID 154144362
2-[3-dodecylsulfonyldecan-2-yloxy(hydroxy)phosphoryl]-2-propoxypropanoic acid
CID 140991752
3-undecylsulfonyldecan-2-ol
CID 173314818
octatriacontyl dihydrogen phosphate
CID 140979287
pentatriacontyl dihydrogen phosphate
CID 164897229
heptyl dihydrogen phosphate;octyl dihydrogen phosphate
CID 160757103
hexadecyl dihydrogen phosphate;tetradecyl dihydrogen phosphate
CID 159430233
dodecyl dihydrogen phosphate;indigane
CID 173026750

Frequently Asked Questions

What is the IUPAC name of 3-(3-dodecylsulfonyldecan-2-yloxy)propyl dihydrogen phosphate?
The IUPAC name of 3-(3-dodecylsulfonyldecan-2-yloxy)propyl dihydrogen phosphate (CID 142941551) is 3-(3-dodecylsulfonyldecan-2-yloxy)propyl dihydrogen phosphate.
What is the SMILES notation for 3-(3-dodecylsulfonyldecan-2-yloxy)propyl dihydrogen phosphate?
The canonical SMILES for 3-(3-dodecylsulfonyldecan-2-yloxy)propyl dihydrogen phosphate is CCCCCCCCCCCCS(=O)(=O)C(CCCCCCC)C(C)OCCCOP(=O)(O)O.
What is the InChIKey of 3-(3-dodecylsulfonyldecan-2-yloxy)propyl dihydrogen phosphate?
The InChIKey is HILJIQSADBYNQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H53O7PS/c1-4-6-8-10-11-12-13-14-16-18-23-34(29,30)25(20-17-15-9-7-5-2)24(3)31-21-19-22-32-33(26,27)28/h24-25H,4-23H2,1-3H3,(H2,26,27,28).
What are the key properties of 3-(3-dodecylsulfonyldecan-2-yloxy)propyl dihydrogen phosphate?
3-(3-dodecylsulfonyldecan-2-yloxy)propyl dihydrogen phosphate has a molecular weight of 528.73 g/mol, XLogP of 6.96, 25 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-dodecylsulfonyldecan-2-yloxy)propyl dihydrogen phosphate is sourced from PubChem (CID 142941551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).