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

C19H32O4S — CID 101315219

IUPAC1-(3,4-dipentylphenoxy)propane-1-sulfonic acid
SMILESCCCCCc1ccc(OC(CC)S(=O)(=O)O)cc1CCCCC
InChIInChI=1S/C19H32O4S/c1-4-7-9-11-16-13-14-18(15-17(16)12-10-8-5-2)23-19(6-3)24(20,21)22/h13-15,19H,4-12H2,1-3H3,(H,20,21,22)
InChIKeyAGJOIDOOHCADDI-UHFFFAOYSA-N
MW356.53 g/mol
LogP5.15
Rot. Bonds12

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

1-(3,4-dipentylphenoxy)propane-1-sulfonic acid (PubChem CID 101315219) has the molecular formula C19H32O4S and a molecular weight of 356.53 g/mol. Its IUPAC name is 1-(3,4-dipentylphenoxy)propane-1-sulfonic acid.

Molecular Properties

Compound Name1-(3,4-dipentylphenoxy)propane-1-sulfonic acid
PubChem CID101315219
Molecular FormulaC19H32O4S
Molecular Weight356.53 g/mol
Exact Mass356.20
IUPAC Name1-(3,4-dipentylphenoxy)propane-1-sulfonic acid
SMILESCCCCCc1ccc(OC(CC)S(=O)(=O)O)cc1CCCCC
InChIInChI=1S/C19H32O4S/c1-4-7-9-11-16-13-14-18(15-17(16)12-10-8-5-2)23-19(6-3)24(20,21)22/h13-15,19H,4-12H2,1-3H3,(H,20,21,22)
InChIKeyAGJOIDOOHCADDI-UHFFFAOYSA-N
XLogP5.15
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.53
LogP ≤ 55.15
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

1-(2,4-diheptylphenoxy)propane-1-sulfonic acid
CID 101315525
4-(3,4-dipentylphenoxy)butane-1-sulfonic acid
CID 101315255
3-(3,4-diheptylphenoxy)propan-1-ol
CID 21351892
sodium 1-[3,4-di(nonyl)phenoxy]butane-2-sulfonate
CID 101315954
1,2-di(nonyl)-4-[oxido(disulfido)phosphaniumyl]oxybenzene
CID 101318656
4-[oxido(disulfido)phosphaniumyl]oxy-1,2-di(pentadecyl)benzene
CID 101318793
sodium 1-[3,4-di(nonyl)phenoxy]propane-2-sulfonate
CID 101315850
zinc 1,2-didecyl-4-[oxido(disulfido)phosphaniumyl]oxybenzene
CID 101318677
zinc 4-[oxido(disulfido)phosphaniumyl]oxy-1,2-di(tetradecyl)benzene
CID 101318768
3-[2,5-di(nonyl)phenoxy]butane-2-sulfonic acid
CID 101315927
sodium 2-(3,4-dihexylphenoxy)butane-2-sulfonate
CID 101315482
2-(2,5-dipentylphenoxy)butane-1-sulfonic acid
CID 101315275

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dipentylphenoxy)propane-1-sulfonic acid?
The IUPAC name of 1-(3,4-dipentylphenoxy)propane-1-sulfonic acid (CID 101315219) is 1-(3,4-dipentylphenoxy)propane-1-sulfonic acid.
What is the SMILES notation for 1-(3,4-dipentylphenoxy)propane-1-sulfonic acid?
The canonical SMILES for 1-(3,4-dipentylphenoxy)propane-1-sulfonic acid is CCCCCc1ccc(OC(CC)S(=O)(=O)O)cc1CCCCC.
What is the InChIKey of 1-(3,4-dipentylphenoxy)propane-1-sulfonic acid?
The InChIKey is AGJOIDOOHCADDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32O4S/c1-4-7-9-11-16-13-14-18(15-17(16)12-10-8-5-2)23-19(6-3)24(20,21)22/h13-15,19H,4-12H2,1-3H3,(H,20,21,22).
What are the key properties of 1-(3,4-dipentylphenoxy)propane-1-sulfonic acid?
1-(3,4-dipentylphenoxy)propane-1-sulfonic acid has a molecular weight of 356.53 g/mol, XLogP of 5.15, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dipentylphenoxy)propane-1-sulfonic acid is sourced from PubChem (CID 101315219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).