sodium 4-(2,5-diheptylphenoxy)butane-2-sulfonate

C24H41NaO4S — CID 101315610

IUPACsodium 4-(2,5-diheptylphenoxy)butane-2-sulfonate
SMILESCCCCCCCc1ccc(CCCCCCC)c(OCCC(C)S(=O)(=O)[O-])c1.[Na+]
InChIInChI=1S/C24H42O4S.Na/c1-4-6-8-10-12-14-22-16-17-23(15-13-11-9-7-5-2)24(20-22)28-19-18-21(3)29(25,26)27;/h16-17,20-21H,4-15,18-19H2,1-3H3,(H,25,26,27);/q;+1/p-1
InChIKeyNCNFIFJIFBWAQO-UHFFFAOYSA-M
MW448.65 g/mol
LogP3.42
Rot. Bonds17

About sodium 4-(2,5-diheptylphenoxy)butane-2-sulfonate

sodium 4-(2,5-diheptylphenoxy)butane-2-sulfonate (PubChem CID 101315610) has the molecular formula C24H41NaO4S and a molecular weight of 448.65 g/mol. Its IUPAC name is sodium 4-(2,5-diheptylphenoxy)butane-2-sulfonate.

Molecular Properties

Compound Namesodium 4-(2,5-diheptylphenoxy)butane-2-sulfonate
PubChem CID101315610
Molecular FormulaC24H41NaO4S
Molecular Weight448.65 g/mol
Exact Mass448.26
IUPAC Namesodium 4-(2,5-diheptylphenoxy)butane-2-sulfonate
SMILESCCCCCCCc1ccc(CCCCCCC)c(OCCC(C)S(=O)(=O)[O-])c1.[Na+]
InChIInChI=1S/C24H42O4S.Na/c1-4-6-8-10-12-14-22-16-17-23(15-13-11-9-7-5-2)24(20-22)28-19-18-21(3)29(25,26)27;/h16-17,20-21H,4-15,18-19H2,1-3H3,(H,25,26,27);/q;+1/p-1
InChIKeyNCNFIFJIFBWAQO-UHFFFAOYSA-M
XLogP3.42
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.65
LogP ≤ 53.42
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 1-(2,5-diheptylphenoxy)propane-1-sulfonate
CID 101315526
sodium 4-(2,3-diheptylphenoxy)butane-2-sulfonate
CID 101315606
4-(2,4-dioctylphenoxy)butane-2-sulfonic acid
CID 101315765
4-(2,5-diheptylphenoxy)butane-1-sulfonic acid
CID 101315563
sodium 2-(2,5-dihexylphenoxy)butane-1-sulfonate
CID 101315430
sodium 3-(2,4-diheptylphenoxy)propane-1-sulfonate
CID 101315500
sodium 2-(2,5-dipentylphenoxy)butane-1-sulfonate
CID 101315274
3-[2,5-di(nonyl)phenoxy]butane-2-sulfonic acid
CID 101315927
3-[2,5-di(nonyl)phenoxy]butane-1-sulfonic acid
CID 101315880
sodium 1-[3,4-di(nonyl)phenoxy]propane-2-sulfonate
CID 101315850
1,4-dioctyl-2-[oxido(disulfido)phosphaniumyl]oxybenzene
CID 101318632

Frequently Asked Questions

What is the IUPAC name of sodium 4-(2,5-diheptylphenoxy)butane-2-sulfonate?
The IUPAC name of sodium 4-(2,5-diheptylphenoxy)butane-2-sulfonate (CID 101315610) is sodium 4-(2,5-diheptylphenoxy)butane-2-sulfonate.
What is the SMILES notation for sodium 4-(2,5-diheptylphenoxy)butane-2-sulfonate?
The canonical SMILES for sodium 4-(2,5-diheptylphenoxy)butane-2-sulfonate is CCCCCCCc1ccc(CCCCCCC)c(OCCC(C)S(=O)(=O)[O-])c1.[Na+].
What is the InChIKey of sodium 4-(2,5-diheptylphenoxy)butane-2-sulfonate?
The InChIKey is NCNFIFJIFBWAQO-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H42O4S.Na/c1-4-6-8-10-12-14-22-16-17-23(15-13-11-9-7-5-2)24(20-22)28-19-18-21(3)29(25,26)27;/h16-17,20-21H,4-15,18-19H2,1-3H3,(H,25,26,27);/q;+1/p-1.
What are the key properties of sodium 4-(2,5-diheptylphenoxy)butane-2-sulfonate?
sodium 4-(2,5-diheptylphenoxy)butane-2-sulfonate has a molecular weight of 448.65 g/mol, XLogP of 3.42, 17 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-(2,5-diheptylphenoxy)butane-2-sulfonate is sourced from PubChem (CID 101315610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).