3-(2,3-diheptylphenoxy)butane-2-sulfonic acid

C24H42O4S — CID 101315619

IUPAC3-(2,3-diheptylphenoxy)butane-2-sulfonic acid
SMILESCCCCCCCc1cccc(OC(C)C(C)S(=O)(=O)O)c1CCCCCCC
InChIInChI=1S/C24H42O4S/c1-5-7-9-11-13-16-22-17-15-19-24(23(22)18-14-12-10-8-6-2)28-20(3)21(4)29(25,26)27/h15,17,19-21H,5-14,16,18H2,1-4H3,(H,25,26,27)
InChIKeyXDDSDWABTHFBCG-UHFFFAOYSA-N
MW426.66 g/mol
LogP6.76
Rot. Bonds16

About 3-(2,3-diheptylphenoxy)butane-2-sulfonic acid

3-(2,3-diheptylphenoxy)butane-2-sulfonic acid (PubChem CID 101315619) has the molecular formula C24H42O4S and a molecular weight of 426.66 g/mol. Its IUPAC name is 3-(2,3-diheptylphenoxy)butane-2-sulfonic acid.

Molecular Properties

Compound Name3-(2,3-diheptylphenoxy)butane-2-sulfonic acid
PubChem CID101315619
Molecular FormulaC24H42O4S
Molecular Weight426.66 g/mol
Exact Mass426.28
IUPAC Name3-(2,3-diheptylphenoxy)butane-2-sulfonic acid
SMILESCCCCCCCc1cccc(OC(C)C(C)S(=O)(=O)O)c1CCCCCCC
InChIInChI=1S/C24H42O4S/c1-5-7-9-11-13-16-22-17-15-19-24(23(22)18-14-12-10-8-6-2)28-20(3)21(4)29(25,26)27/h15,17,19-21H,5-14,16,18H2,1-4H3,(H,25,26,27)
InChIKeyXDDSDWABTHFBCG-UHFFFAOYSA-N
XLogP6.76
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.66
LogP ≤ 56.76
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

sodium 3-(2,3-dipentylphenoxy)butane-2-sulfonate
CID 101315306
3-(2,3-diheptylphenoxy)butane-1-sulfonic acid
CID 101315571
sulfuric acid;1,2,3-trihexadecylbenzene
CID 172861060
sulfuric acid;1,2,3-trioctylbenzene
CID 172814095
3-[2,5-di(nonyl)phenoxy]butane-2-sulfonic acid
CID 101315927
3-(2,3-diheptylphenoxy)propane-1-sulfonic acid
CID 101315499
(2,3-dioctylphenyl) sulfo sulfate
CID 123552516
2-[2-(2,3-dipentylphenoxy)propyl]phenol
CID 67178036
4-(2,3-dihexylphenoxy)butane-1-sulfonic acid
CID 101315403
1-(2,3-dipentylphenoxy)-2,3-dipentylbenzene
CID 70140001
bis(2,3-dihexylphenyl) carbonate
CID 67179233
2-(2,6-diheptylphenoxy)propane-1-sulfonic acid
CID 101315517

Frequently Asked Questions

What is the IUPAC name of 3-(2,3-diheptylphenoxy)butane-2-sulfonic acid?
The IUPAC name of 3-(2,3-diheptylphenoxy)butane-2-sulfonic acid (CID 101315619) is 3-(2,3-diheptylphenoxy)butane-2-sulfonic acid.
What is the SMILES notation for 3-(2,3-diheptylphenoxy)butane-2-sulfonic acid?
The canonical SMILES for 3-(2,3-diheptylphenoxy)butane-2-sulfonic acid is CCCCCCCc1cccc(OC(C)C(C)S(=O)(=O)O)c1CCCCCCC.
What is the InChIKey of 3-(2,3-diheptylphenoxy)butane-2-sulfonic acid?
The InChIKey is XDDSDWABTHFBCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H42O4S/c1-5-7-9-11-13-16-22-17-15-19-24(23(22)18-14-12-10-8-6-2)28-20(3)21(4)29(25,26)27/h15,17,19-21H,5-14,16,18H2,1-4H3,(H,25,26,27).
What are the key properties of 3-(2,3-diheptylphenoxy)butane-2-sulfonic acid?
3-(2,3-diheptylphenoxy)butane-2-sulfonic acid has a molecular weight of 426.66 g/mol, XLogP of 6.76, 16 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-diheptylphenoxy)butane-2-sulfonic acid is sourced from PubChem (CID 101315619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).