2-[3-dodecylsulfonyldecan-2-yloxy(hydroxy)phosphoryl]-2-propoxypropanoic acid

C28H57O8PS — CID 140991752

IUPAC2-[3-dodecylsulfonyldecan-2-yloxy(hydroxy)phosphoryl]-2-propoxypropanoic acid
SMILESCCCCCCCCCCCCS(=O)(=O)C(CCCCCCC)C(C)OP(=O)(O)C(C)(OCCC)C(=O)O
InChIInChI=1S/C28H57O8PS/c1-6-9-11-13-14-15-16-17-19-21-24-38(33,34)26(22-20-18-12-10-7-2)25(4)36-37(31,32)28(5,27(29)30)35-23-8-3/h25-26H,6-24H2,1-5H3,(H,29,30)(H,31,32)
InChIKeySEQBPLFZYUVFMN-UHFFFAOYSA-N
MW584.80 g/mol
LogP7.87
Rot. Bonds26

About 2-[3-dodecylsulfonyldecan-2-yloxy(hydroxy)phosphoryl]-2-propoxypropanoic acid

2-[3-dodecylsulfonyldecan-2-yloxy(hydroxy)phosphoryl]-2-propoxypropanoic acid (PubChem CID 140991752) has the molecular formula C28H57O8PS and a molecular weight of 584.80 g/mol. Its IUPAC name is 2-[3-dodecylsulfonyldecan-2-yloxy(hydroxy)phosphoryl]-2-propoxypropanoic acid.

Molecular Properties

Compound Name2-[3-dodecylsulfonyldecan-2-yloxy(hydroxy)phosphoryl]-2-propoxypropanoic acid
PubChem CID140991752
Molecular FormulaC28H57O8PS
Molecular Weight584.80 g/mol
Exact Mass584.35
IUPAC Name2-[3-dodecylsulfonyldecan-2-yloxy(hydroxy)phosphoryl]-2-propoxypropanoic acid
SMILESCCCCCCCCCCCCS(=O)(=O)C(CCCCCCC)C(C)OP(=O)(O)C(C)(OCCC)C(=O)O
InChIInChI=1S/C28H57O8PS/c1-6-9-11-13-14-15-16-17-19-21-24-38(33,34)26(22-20-18-12-10-7-2)25(4)36-37(31,32)28(5,27(29)30)35-23-8-3/h25-26H,6-24H2,1-5H3,(H,29,30)(H,31,32)
InChIKeySEQBPLFZYUVFMN-UHFFFAOYSA-N
XLogP7.87
TPSA127.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds26
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.80
LogP ≤ 57.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[3-dodecylsulfonyldecan-2-yloxy(hydroxy)phosphoryl]-2-propoxypropanoic acid 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

(carboxy-hydroxy-propoxymethyl)-(3-dodecylsulfonyldecan-2-yloxy)-oxophosphanium
CID 151210374
3-dodecylsulfonyldecan-2-ylperoxycarbonyl(propoxy)phosphinic acid
CID 23284318
3-(3-undecylsulfonyldecan-2-yloxy)propyl dihydrogen phosphate
CID 142941546
3-(3-dodecylsulfonyldecan-2-yloxy)propyl dihydrogen phosphate
CID 142941551
2-[10-(3-cycloheptyloctylsulfanyl)decan-2-yloxy-hydroxyphosphoryl]-2-propoxypropanoic acid
CID 140991785
[1-carboxy-2-[3-(3-dodecylsulfonyldecan-2-yloxy)propoxy]-1-hydroxyethyl]-oxophosphanium
CID 154144362
3-undecylsulfonyldecan-2-ol
CID 173314818
2-octadecylsulfonylpropanoic acid
CID 22623737
2-dodecoxy-2-sulfopropanoic acid
CID 174750625
3-methyldecan-2-yl 2,2-dimethylpropanoate
CID 118141002
2,3-bis(octylsulfonyl)butanedioic acid
CID 140975945
3-methyl-2-nonylsulfonylbutanoic acid
CID 82182851

Frequently Asked Questions

What is the IUPAC name of 2-[3-dodecylsulfonyldecan-2-yloxy(hydroxy)phosphoryl]-2-propoxypropanoic acid?
The IUPAC name of 2-[3-dodecylsulfonyldecan-2-yloxy(hydroxy)phosphoryl]-2-propoxypropanoic acid (CID 140991752) is 2-[3-dodecylsulfonyldecan-2-yloxy(hydroxy)phosphoryl]-2-propoxypropanoic acid.
What is the SMILES notation for 2-[3-dodecylsulfonyldecan-2-yloxy(hydroxy)phosphoryl]-2-propoxypropanoic acid?
The canonical SMILES for 2-[3-dodecylsulfonyldecan-2-yloxy(hydroxy)phosphoryl]-2-propoxypropanoic acid is CCCCCCCCCCCCS(=O)(=O)C(CCCCCCC)C(C)OP(=O)(O)C(C)(OCCC)C(=O)O.
What is the InChIKey of 2-[3-dodecylsulfonyldecan-2-yloxy(hydroxy)phosphoryl]-2-propoxypropanoic acid?
The InChIKey is SEQBPLFZYUVFMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H57O8PS/c1-6-9-11-13-14-15-16-17-19-21-24-38(33,34)26(22-20-18-12-10-7-2)25(4)36-37(31,32)28(5,27(29)30)35-23-8-3/h25-26H,6-24H2,1-5H3,(H,29,30)(H,31,32).
What are the key properties of 2-[3-dodecylsulfonyldecan-2-yloxy(hydroxy)phosphoryl]-2-propoxypropanoic acid?
2-[3-dodecylsulfonyldecan-2-yloxy(hydroxy)phosphoryl]-2-propoxypropanoic acid has a molecular weight of 584.80 g/mol, XLogP of 7.87, 26 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-dodecylsulfonyldecan-2-yloxy(hydroxy)phosphoryl]-2-propoxypropanoic acid is sourced from PubChem (CID 140991752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).