sodium 2-(3,5-diheptylphenoxy)propane-2-sulfonate

C23H39NaO4S — CID 101315556

IUPACsodium 2-(3,5-diheptylphenoxy)propane-2-sulfonate
SMILESCCCCCCCc1cc(CCCCCCC)cc(OC(C)(C)S(=O)(=O)[O-])c1.[Na+]
InChIInChI=1S/C23H40O4S.Na/c1-5-7-9-11-13-15-20-17-21(16-14-12-10-8-6-2)19-22(18-20)27-23(3,4)28(24,25)26;/h17-19H,5-16H2,1-4H3,(H,24,25,26);/q;+1/p-1
InChIKeyJDZISPZNZKOKBB-UHFFFAOYSA-M
MW434.62 g/mol
LogP3.38
Rot. Bonds15

About sodium 2-(3,5-diheptylphenoxy)propane-2-sulfonate

sodium 2-(3,5-diheptylphenoxy)propane-2-sulfonate (PubChem CID 101315556) has the molecular formula C23H39NaO4S and a molecular weight of 434.62 g/mol. Its IUPAC name is sodium 2-(3,5-diheptylphenoxy)propane-2-sulfonate.

Molecular Properties

Compound Namesodium 2-(3,5-diheptylphenoxy)propane-2-sulfonate
PubChem CID101315556
Molecular FormulaC23H39NaO4S
Molecular Weight434.62 g/mol
Exact Mass434.25
IUPAC Namesodium 2-(3,5-diheptylphenoxy)propane-2-sulfonate
SMILESCCCCCCCc1cc(CCCCCCC)cc(OC(C)(C)S(=O)(=O)[O-])c1.[Na+]
InChIInChI=1S/C23H40O4S.Na/c1-5-7-9-11-13-15-20-17-21(16-14-12-10-8-6-2)19-22(18-20)27-23(3,4)28(24,25)26;/h17-19H,5-16H2,1-4H3,(H,24,25,26);/q;+1/p-1
InChIKeyJDZISPZNZKOKBB-UHFFFAOYSA-M
XLogP3.38
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
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

2-(3,5-dihexylphenoxy)propane-2-sulfonic acid
CID 101315401
sodium 3,5-dihexylbenzenesulfonate
CID 20871089
sodium 3-(3,5-dipentylphenoxy)butane-2-sulfonate
CID 101315316
1-butyl-3,5-di(tetradecyl)benzene
CID 91192270
sodium 3,6-didecylnaphthalene-1-sulfonate
CID 101324336
sodium 2-(3,4-dihexylphenoxy)butane-2-sulfonate
CID 101315482
sodium 3,7-di(tridecyl)naphthalene-1-sulfonate
CID 101324398
sodium 3,5-didodecyl-2-hydroxybenzenesulfonate
CID 141148043
4-(3,5-dihexylphenoxy)butane-1-sulfonic acid
CID 101315413
2-(3,5-dihexylphenoxy)propane-1-sulfonic acid
CID 101315365
disodium;undecylbenzene;sulfate
CID 159605897
sodium 4-pentatetracontylbenzenesulfonate
CID 101306653

Frequently Asked Questions

What is the IUPAC name of sodium 2-(3,5-diheptylphenoxy)propane-2-sulfonate?
The IUPAC name of sodium 2-(3,5-diheptylphenoxy)propane-2-sulfonate (CID 101315556) is sodium 2-(3,5-diheptylphenoxy)propane-2-sulfonate.
What is the SMILES notation for sodium 2-(3,5-diheptylphenoxy)propane-2-sulfonate?
The canonical SMILES for sodium 2-(3,5-diheptylphenoxy)propane-2-sulfonate is CCCCCCCc1cc(CCCCCCC)cc(OC(C)(C)S(=O)(=O)[O-])c1.[Na+].
What is the InChIKey of sodium 2-(3,5-diheptylphenoxy)propane-2-sulfonate?
The InChIKey is JDZISPZNZKOKBB-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H40O4S.Na/c1-5-7-9-11-13-15-20-17-21(16-14-12-10-8-6-2)19-22(18-20)27-23(3,4)28(24,25)26;/h17-19H,5-16H2,1-4H3,(H,24,25,26);/q;+1/p-1.
What are the key properties of sodium 2-(3,5-diheptylphenoxy)propane-2-sulfonate?
sodium 2-(3,5-diheptylphenoxy)propane-2-sulfonate has a molecular weight of 434.62 g/mol, XLogP of 3.38, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-(3,5-diheptylphenoxy)propane-2-sulfonate is sourced from PubChem (CID 101315556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).