sodium 1-(2,5-diheptylphenoxy)propane-1-sulfonate

C23H39NaO4S — CID 101315526

IUPACsodium 1-(2,5-diheptylphenoxy)propane-1-sulfonate
SMILESCCCCCCCc1ccc(CCCCCCC)c(OC(CC)S(=O)(=O)[O-])c1.[Na+]
InChIInChI=1S/C23H40O4S.Na/c1-4-7-9-11-13-15-20-17-18-21(16-14-12-10-8-5-2)22(19-20)27-23(6-3)28(24,25)26;/h17-19,23H,4-16H2,1-3H3,(H,24,25,26);/q;+1/p-1
InChIKeyNQBZFJOGUSGPSO-UHFFFAOYSA-M
MW434.62 g/mol
LogP3.38
Rot. Bonds16

About sodium 1-(2,5-diheptylphenoxy)propane-1-sulfonate

sodium 1-(2,5-diheptylphenoxy)propane-1-sulfonate (PubChem CID 101315526) has the molecular formula C23H39NaO4S and a molecular weight of 434.62 g/mol. Its IUPAC name is sodium 1-(2,5-diheptylphenoxy)propane-1-sulfonate.

Molecular Properties

Compound Namesodium 1-(2,5-diheptylphenoxy)propane-1-sulfonate
PubChem CID101315526
Molecular FormulaC23H39NaO4S
Molecular Weight434.62 g/mol
Exact Mass434.25
IUPAC Namesodium 1-(2,5-diheptylphenoxy)propane-1-sulfonate
SMILESCCCCCCCc1ccc(CCCCCCC)c(OC(CC)S(=O)(=O)[O-])c1.[Na+]
InChIInChI=1S/C23H40O4S.Na/c1-4-7-9-11-13-15-20-17-18-21(16-14-12-10-8-5-2)22(19-20)27-23(6-3)28(24,25)26;/h17-19,23H,4-16H2,1-3H3,(H,24,25,26);/q;+1/p-1
InChIKeyNQBZFJOGUSGPSO-UHFFFAOYSA-M
XLogP3.38
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.62
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-[2,5-di(nonyl)phenoxy]butane-2-sulfonate
CID 101315926
sodium 2-(2,5-dihexylphenoxy)butane-1-sulfonate
CID 101315430
sodium 2-(2,5-dipentylphenoxy)butane-1-sulfonate
CID 101315274
sodium 4-(2,5-diheptylphenoxy)butane-2-sulfonate
CID 101315610
1-(2,4-diheptylphenoxy)propane-1-sulfonic acid
CID 101315525
3-[2,5-di(nonyl)phenoxy]butane-2-sulfonic acid
CID 101315927
2-(2,5-dipentylphenoxy)butane-1-sulfonic acid
CID 101315275
1,4-dioctyl-2-[oxido(disulfido)phosphaniumyl]oxybenzene
CID 101318632
zinc 2-[oxido(disulfido)phosphaniumyl]oxy-1,4-di(pentadecyl)benzene
CID 101318788
zinc 1,4-dioctadecyl-2-[oxido(disulfido)phosphaniumyl]oxybenzene
CID 101318860
zinc 1,4-di(nonyl)-2-[oxido(disulfido)phosphaniumyl]oxybenzene
CID 101318651
3-[2,5-di(nonyl)phenoxy]butane-1-sulfonic acid
CID 101315880

Frequently Asked Questions

What is the IUPAC name of sodium 1-(2,5-diheptylphenoxy)propane-1-sulfonate?
The IUPAC name of sodium 1-(2,5-diheptylphenoxy)propane-1-sulfonate (CID 101315526) is sodium 1-(2,5-diheptylphenoxy)propane-1-sulfonate.
What is the SMILES notation for sodium 1-(2,5-diheptylphenoxy)propane-1-sulfonate?
The canonical SMILES for sodium 1-(2,5-diheptylphenoxy)propane-1-sulfonate is CCCCCCCc1ccc(CCCCCCC)c(OC(CC)S(=O)(=O)[O-])c1.[Na+].
What is the InChIKey of sodium 1-(2,5-diheptylphenoxy)propane-1-sulfonate?
The InChIKey is NQBZFJOGUSGPSO-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H40O4S.Na/c1-4-7-9-11-13-15-20-17-18-21(16-14-12-10-8-5-2)22(19-20)27-23(6-3)28(24,25)26;/h17-19,23H,4-16H2,1-3H3,(H,24,25,26);/q;+1/p-1.
What are the key properties of sodium 1-(2,5-diheptylphenoxy)propane-1-sulfonate?
sodium 1-(2,5-diheptylphenoxy)propane-1-sulfonate has a molecular weight of 434.62 g/mol, XLogP of 3.38, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 1-(2,5-diheptylphenoxy)propane-1-sulfonate is sourced from PubChem (CID 101315526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).