4-(3,4-dipentylphenoxy)butane-1-sulfonic acid

C20H34O4S — CID 101315255

IUPAC4-(3,4-dipentylphenoxy)butane-1-sulfonic acid
SMILESCCCCCc1ccc(OCCCCS(=O)(=O)O)cc1CCCCC
InChIInChI=1S/C20H34O4S/c1-3-5-7-11-18-13-14-20(17-19(18)12-8-6-4-2)24-15-9-10-16-25(21,22)23/h13-14,17H,3-12,15-16H2,1-2H3,(H,21,22,23)
InChIKeyLJJZCWZGKPLMQN-UHFFFAOYSA-N
MW370.56 g/mol
LogP5.20
Rot. Bonds14

About 4-(3,4-dipentylphenoxy)butane-1-sulfonic acid

4-(3,4-dipentylphenoxy)butane-1-sulfonic acid (PubChem CID 101315255) has the molecular formula C20H34O4S and a molecular weight of 370.56 g/mol. Its IUPAC name is 4-(3,4-dipentylphenoxy)butane-1-sulfonic acid.

Molecular Properties

Compound Name4-(3,4-dipentylphenoxy)butane-1-sulfonic acid
PubChem CID101315255
Molecular FormulaC20H34O4S
Molecular Weight370.56 g/mol
Exact Mass370.22
IUPAC Name4-(3,4-dipentylphenoxy)butane-1-sulfonic acid
SMILESCCCCCc1ccc(OCCCCS(=O)(=O)O)cc1CCCCC
InChIInChI=1S/C20H34O4S/c1-3-5-7-11-18-13-14-20(17-19(18)12-8-6-4-2)24-15-9-10-16-25(21,22)23/h13-14,17H,3-12,15-16H2,1-2H3,(H,21,22,23)
InChIKeyLJJZCWZGKPLMQN-UHFFFAOYSA-N
XLogP5.20
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.56
LogP ≤ 55.20
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

4-(4-heptoxyphenoxy)butane-1-sulfonic acid
CID 58983762
3-(3,4-diheptylphenoxy)propan-1-ol
CID 21351892
4-(2,5-diheptylphenoxy)butane-1-sulfonic acid
CID 101315563
4-(3,5-dihexylphenoxy)butane-1-sulfonic acid
CID 101315413
4-(2,4-dipentylphenoxy)butane-1-sulfonic acid
CID 101315249
4-(2,4-dioctylphenoxy)butane-1-sulfonic acid
CID 101315717
4-[2-[2-[2-[2-[2-[2-[2-[2-[2-(4-nonylphenoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]butane-1-sulfonic acid
CID 161490776
4-butoxy-2-octadecylphenol
CID 21499280
2-butyl-4-dodecoxyphenol
CID 70607238
1-(3,4-dipentylphenoxy)propane-1-sulfonic acid
CID 101315219
4-(2,3-dihexylphenoxy)butane-1-sulfonic acid
CID 101315403
3-(2,6-dioctylphenoxy)propane-1-sulfonic acid
CID 101315661

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dipentylphenoxy)butane-1-sulfonic acid?
The IUPAC name of 4-(3,4-dipentylphenoxy)butane-1-sulfonic acid (CID 101315255) is 4-(3,4-dipentylphenoxy)butane-1-sulfonic acid.
What is the SMILES notation for 4-(3,4-dipentylphenoxy)butane-1-sulfonic acid?
The canonical SMILES for 4-(3,4-dipentylphenoxy)butane-1-sulfonic acid is CCCCCc1ccc(OCCCCS(=O)(=O)O)cc1CCCCC.
What is the InChIKey of 4-(3,4-dipentylphenoxy)butane-1-sulfonic acid?
The InChIKey is LJJZCWZGKPLMQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34O4S/c1-3-5-7-11-18-13-14-20(17-19(18)12-8-6-4-2)24-15-9-10-16-25(21,22)23/h13-14,17H,3-12,15-16H2,1-2H3,(H,21,22,23).
What are the key properties of 4-(3,4-dipentylphenoxy)butane-1-sulfonic acid?
4-(3,4-dipentylphenoxy)butane-1-sulfonic acid has a molecular weight of 370.56 g/mol, XLogP of 5.20, 14 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dipentylphenoxy)butane-1-sulfonic acid is sourced from PubChem (CID 101315255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).