2-(2,5-dioctylphenoxy)propane-2-sulfonic acid

C25H44O4S — CID 101315707

IUPAC2-(2,5-dioctylphenoxy)propane-2-sulfonic acid
SMILESCCCCCCCCc1ccc(CCCCCCCC)c(OC(C)(C)S(=O)(=O)O)c1
InChIInChI=1S/C25H44O4S/c1-5-7-9-11-13-15-17-22-19-20-23(18-16-14-12-10-8-6-2)24(21-22)29-25(3,4)30(26,27)28/h19-21H,5-18H2,1-4H3,(H,26,27,28)
InChIKeyKTXCPLOSVYRZRP-UHFFFAOYSA-N
MW440.69 g/mol
LogP7.50
Rot. Bonds17

About 2-(2,5-dioctylphenoxy)propane-2-sulfonic acid

2-(2,5-dioctylphenoxy)propane-2-sulfonic acid (PubChem CID 101315707) has the molecular formula C25H44O4S and a molecular weight of 440.69 g/mol. Its IUPAC name is 2-(2,5-dioctylphenoxy)propane-2-sulfonic acid.

Molecular Properties

Compound Name2-(2,5-dioctylphenoxy)propane-2-sulfonic acid
PubChem CID101315707
Molecular FormulaC25H44O4S
Molecular Weight440.69 g/mol
Exact Mass440.30
IUPAC Name2-(2,5-dioctylphenoxy)propane-2-sulfonic acid
SMILESCCCCCCCCc1ccc(CCCCCCCC)c(OC(C)(C)S(=O)(=O)O)c1
InChIInChI=1S/C25H44O4S/c1-5-7-9-11-13-15-17-22-19-20-23(18-16-14-12-10-8-6-2)24(21-22)29-25(3,4)30(26,27)28/h19-21H,5-18H2,1-4H3,(H,26,27,28)
InChIKeyKTXCPLOSVYRZRP-UHFFFAOYSA-N
XLogP7.50
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.69
LogP ≤ 57.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-(3,5-dihexylphenoxy)propane-2-sulfonic acid
CID 101315401
2-(2,4-dipentylphenoxy)butane-2-sulfonic acid
CID 101315321
3-[2,5-di(nonyl)phenoxy]butane-2-sulfonic acid
CID 101315927
2-(2,5-dipentylphenoxy)butane-1-sulfonic acid
CID 101315275
4-(2,5-diheptylphenoxy)butane-1-sulfonic acid
CID 101315563
3-[2,5-di(nonyl)phenoxy]butane-1-sulfonic acid
CID 101315880
sodium 1-(2,5-diheptylphenoxy)propane-1-sulfonate
CID 101315526
2,7-di(heptadecyl)naphthalene-1-sulfonic acid
CID 101319308
5-nonyl-2-[6-(4-nonyl-2-sulfophenoxy)hexoxy]benzenesulfonic acid
CID 91030401
sodium 3-[2,5-di(nonyl)phenoxy]butane-2-sulfonate
CID 101315926
sodium 2-(2,5-dihexylphenoxy)butane-1-sulfonate
CID 101315430
1,4-dihexadecyl-2-phenoxybenzene
CID 101292199

Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dioctylphenoxy)propane-2-sulfonic acid?
The IUPAC name of 2-(2,5-dioctylphenoxy)propane-2-sulfonic acid (CID 101315707) is 2-(2,5-dioctylphenoxy)propane-2-sulfonic acid.
What is the SMILES notation for 2-(2,5-dioctylphenoxy)propane-2-sulfonic acid?
The canonical SMILES for 2-(2,5-dioctylphenoxy)propane-2-sulfonic acid is CCCCCCCCc1ccc(CCCCCCCC)c(OC(C)(C)S(=O)(=O)O)c1.
What is the InChIKey of 2-(2,5-dioctylphenoxy)propane-2-sulfonic acid?
The InChIKey is KTXCPLOSVYRZRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H44O4S/c1-5-7-9-11-13-15-17-22-19-20-23(18-16-14-12-10-8-6-2)24(21-22)29-25(3,4)30(26,27)28/h19-21H,5-18H2,1-4H3,(H,26,27,28).
What are the key properties of 2-(2,5-dioctylphenoxy)propane-2-sulfonic acid?
2-(2,5-dioctylphenoxy)propane-2-sulfonic acid has a molecular weight of 440.69 g/mol, XLogP of 7.50, 17 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dioctylphenoxy)propane-2-sulfonic acid is sourced from PubChem (CID 101315707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).