sodium 3-(2,4-diheptylphenoxy)propane-1-sulfonate

C23H39NaO4S — CID 101315500

IUPACsodium 3-(2,4-diheptylphenoxy)propane-1-sulfonate
SMILESCCCCCCCc1ccc(OCCCS(=O)(=O)[O-])c(CCCCCCC)c1.[Na+]
InChIInChI=1S/C23H40O4S.Na/c1-3-5-7-9-11-14-21-16-17-23(27-18-13-19-28(24,25)26)22(20-21)15-12-10-8-6-4-2;/h16-17,20H,3-15,18-19H2,1-2H3,(H,24,25,26);/q;+1/p-1
InChIKeyPULVCQVCZHMBCK-UHFFFAOYSA-M
MW434.62 g/mol
LogP3.03
Rot. Bonds17

About sodium 3-(2,4-diheptylphenoxy)propane-1-sulfonate

sodium 3-(2,4-diheptylphenoxy)propane-1-sulfonate (PubChem CID 101315500) has the molecular formula C23H39NaO4S and a molecular weight of 434.62 g/mol. Its IUPAC name is sodium 3-(2,4-diheptylphenoxy)propane-1-sulfonate.

Molecular Properties

Compound Namesodium 3-(2,4-diheptylphenoxy)propane-1-sulfonate
PubChem CID101315500
Molecular FormulaC23H39NaO4S
Molecular Weight434.62 g/mol
Exact Mass434.25
IUPAC Namesodium 3-(2,4-diheptylphenoxy)propane-1-sulfonate
SMILESCCCCCCCc1ccc(OCCCS(=O)(=O)[O-])c(CCCCCCC)c1.[Na+]
InChIInChI=1S/C23H40O4S.Na/c1-3-5-7-9-11-14-21-16-17-23(27-18-13-19-28(24,25)26)22(20-21)15-12-10-8-6-4-2;/h16-17,20H,3-15,18-19H2,1-2H3,(H,24,25,26);/q;+1/p-1
InChIKeyPULVCQVCZHMBCK-UHFFFAOYSA-M
XLogP3.03
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.62
LogP ≤ 53.03
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

4-(2,4-dioctylphenoxy)butane-1-sulfonic acid
CID 101315717
4-(2,4-dipentylphenoxy)butane-1-sulfonic acid
CID 101315249
4-(2,4-dioctylphenoxy)butane-2-sulfonic acid
CID 101315765
2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2,4-di(nonyl)phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl hydrogen sulfate
CID 14572973
sodium 2-(2,4-dipentylphenoxy)butane-1-sulfonate
CID 101315272
sodium 3-[2-[2-[2-(4-tridecylphenoxy)ethoxy]ethoxy]ethoxy]propane-1-sulfonate
CID 23522406
sodium 2-(4-octylphenoxy)ethanesulfonate
CID 22947527
sodium 4-(2,5-diheptylphenoxy)butane-2-sulfonate
CID 101315610
sodium 2-(4-methyl-2-nonylphenoxy)ethyl sulfate
CID 22892679
sodium 4-(2,3-diheptylphenoxy)butane-1-sulfonate
CID 101315558
potassium 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(4-nonylphenoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propane-1-sulfonate
CID 3488058
4-(2,5-diheptylphenoxy)butane-1-sulfonic acid
CID 101315563

Frequently Asked Questions

What is the IUPAC name of sodium 3-(2,4-diheptylphenoxy)propane-1-sulfonate?
The IUPAC name of sodium 3-(2,4-diheptylphenoxy)propane-1-sulfonate (CID 101315500) is sodium 3-(2,4-diheptylphenoxy)propane-1-sulfonate.
What is the SMILES notation for sodium 3-(2,4-diheptylphenoxy)propane-1-sulfonate?
The canonical SMILES for sodium 3-(2,4-diheptylphenoxy)propane-1-sulfonate is CCCCCCCc1ccc(OCCCS(=O)(=O)[O-])c(CCCCCCC)c1.[Na+].
What is the InChIKey of sodium 3-(2,4-diheptylphenoxy)propane-1-sulfonate?
The InChIKey is PULVCQVCZHMBCK-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H40O4S.Na/c1-3-5-7-9-11-14-21-16-17-23(27-18-13-19-28(24,25)26)22(20-21)15-12-10-8-6-4-2;/h16-17,20H,3-15,18-19H2,1-2H3,(H,24,25,26);/q;+1/p-1.
What are the key properties of sodium 3-(2,4-diheptylphenoxy)propane-1-sulfonate?
sodium 3-(2,4-diheptylphenoxy)propane-1-sulfonate has a molecular weight of 434.62 g/mol, XLogP of 3.03, 17 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-(2,4-diheptylphenoxy)propane-1-sulfonate is sourced from PubChem (CID 101315500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).