4-(2,3-dihexylphenoxy)butane-1-sulfonic acid

C22H38O4S — CID 101315403

IUPAC4-(2,3-dihexylphenoxy)butane-1-sulfonic acid
SMILESCCCCCCc1cccc(OCCCCS(=O)(=O)O)c1CCCCCC
InChIInChI=1S/C22H38O4S/c1-3-5-7-9-14-20-15-13-17-22(21(20)16-10-8-6-4-2)26-18-11-12-19-27(23,24)25/h13,15,17H,3-12,14,16,18-19H2,1-2H3,(H,23,24,25)
InChIKeyWFTUZRVFVNUXLO-UHFFFAOYSA-N
MW398.61 g/mol
LogP5.98
Rot. Bonds16

About 4-(2,3-dihexylphenoxy)butane-1-sulfonic acid

4-(2,3-dihexylphenoxy)butane-1-sulfonic acid (PubChem CID 101315403) has the molecular formula C22H38O4S and a molecular weight of 398.61 g/mol. Its IUPAC name is 4-(2,3-dihexylphenoxy)butane-1-sulfonic acid.

Molecular Properties

Compound Name4-(2,3-dihexylphenoxy)butane-1-sulfonic acid
PubChem CID101315403
Molecular FormulaC22H38O4S
Molecular Weight398.61 g/mol
Exact Mass398.25
IUPAC Name4-(2,3-dihexylphenoxy)butane-1-sulfonic acid
SMILESCCCCCCc1cccc(OCCCCS(=O)(=O)O)c1CCCCCC
InChIInChI=1S/C22H38O4S/c1-3-5-7-9-14-20-15-13-17-22(21(20)16-10-8-6-4-2)26-18-11-12-19-27(23,24)25/h13,15,17H,3-12,14,16,18-19H2,1-2H3,(H,23,24,25)
InChIKeyWFTUZRVFVNUXLO-UHFFFAOYSA-N
XLogP5.98
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.61
LogP ≤ 55.98
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

3-(2,3-diheptylphenoxy)propane-1-sulfonic acid
CID 101315499
12-(2,3-dioctylphenyl)dodecane-1-sulfonic acid
CID 20541438
sodium 4-(2,3-diheptylphenoxy)butane-1-sulfonate
CID 101315558
3-(2,6-dioctylphenoxy)propane-1-sulfonic acid
CID 101315661
10-[2-(9-carboxynonyl)-3-hexoxyphenyl]decanoic acid
CID 151006342
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
4-(2,4-dioctylphenoxy)butane-1-sulfonic acid
CID 101315717
4-(2,5-diheptylphenoxy)butane-1-sulfonic acid
CID 101315563
sodium 4-(2,3-diheptylphenoxy)butane-2-sulfonate
CID 101315606
(2-dodecoxyphenyl)methanesulfonic acid
CID 87286295

Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dihexylphenoxy)butane-1-sulfonic acid?
The IUPAC name of 4-(2,3-dihexylphenoxy)butane-1-sulfonic acid (CID 101315403) is 4-(2,3-dihexylphenoxy)butane-1-sulfonic acid.
What is the SMILES notation for 4-(2,3-dihexylphenoxy)butane-1-sulfonic acid?
The canonical SMILES for 4-(2,3-dihexylphenoxy)butane-1-sulfonic acid is CCCCCCc1cccc(OCCCCS(=O)(=O)O)c1CCCCCC.
What is the InChIKey of 4-(2,3-dihexylphenoxy)butane-1-sulfonic acid?
The InChIKey is WFTUZRVFVNUXLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38O4S/c1-3-5-7-9-14-20-15-13-17-22(21(20)16-10-8-6-4-2)26-18-11-12-19-27(23,24)25/h13,15,17H,3-12,14,16,18-19H2,1-2H3,(H,23,24,25).
What are the key properties of 4-(2,3-dihexylphenoxy)butane-1-sulfonic acid?
4-(2,3-dihexylphenoxy)butane-1-sulfonic acid has a molecular weight of 398.61 g/mol, XLogP of 5.98, 16 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-dihexylphenoxy)butane-1-sulfonic acid is sourced from PubChem (CID 101315403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).