2-(2,6-diheptylphenoxy)propane-1-sulfonic acid

C23H40O4S — CID 101315517

IUPAC2-(2,6-diheptylphenoxy)propane-1-sulfonic acid
SMILESCCCCCCCc1cccc(CCCCCCC)c1OC(C)CS(=O)(=O)O
InChIInChI=1S/C23H40O4S/c1-4-6-8-10-12-15-21-17-14-18-22(16-13-11-9-7-5-2)23(21)27-20(3)19-28(24,25)26/h14,17-18,20H,4-13,15-16,19H2,1-3H3,(H,24,25,26)
InChIKeyMWUVFULCZMAOTR-UHFFFAOYSA-N
MW412.64 g/mol
LogP6.37
Rot. Bonds16

About 2-(2,6-diheptylphenoxy)propane-1-sulfonic acid

2-(2,6-diheptylphenoxy)propane-1-sulfonic acid (PubChem CID 101315517) has the molecular formula C23H40O4S and a molecular weight of 412.64 g/mol. Its IUPAC name is 2-(2,6-diheptylphenoxy)propane-1-sulfonic acid.

Molecular Properties

Compound Name2-(2,6-diheptylphenoxy)propane-1-sulfonic acid
PubChem CID101315517
Molecular FormulaC23H40O4S
Molecular Weight412.64 g/mol
Exact Mass412.26
IUPAC Name2-(2,6-diheptylphenoxy)propane-1-sulfonic acid
SMILESCCCCCCCc1cccc(CCCCCCC)c1OC(C)CS(=O)(=O)O
InChIInChI=1S/C23H40O4S/c1-4-6-8-10-12-15-21-17-14-18-22(16-13-11-9-7-5-2)23(21)27-20(3)19-28(24,25)26/h14,17-18,20H,4-13,15-16,19H2,1-3H3,(H,24,25,26)
InChIKeyMWUVFULCZMAOTR-UHFFFAOYSA-N
XLogP6.37
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.64
LogP ≤ 56.37
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

2-[2,6-di(nonyl)phenoxy]propane-1-sulfonic acid
CID 101315826
2-(2,6-dioctylphenoxy)butane-1-sulfonic acid
CID 101315745
3-(2,6-dioctylphenoxy)propane-1-sulfonic acid
CID 101315661
1-octadecylnaphthalene;sulfuric acid
CID 172709808
1-nonylnaphthalene;sulfuric acid
CID 172712573
1-nonylnaphthalene;sulfuric acid
CID 154996092
3-(2,3-diheptylphenoxy)butane-2-sulfonic acid
CID 101315619
3-(2,3-diheptylphenoxy)butane-1-sulfonic acid
CID 101315571
2-(3,5-dihexylphenoxy)propane-1-sulfonic acid
CID 101315365
1-pentylnaphthalene;sulfuric acid
CID 172842201
sodium 1-(2,6-diheptylphenoxy)butane-1-sulfonate
CID 101315600
sodium;hydride;1-nonylnaphthalene;sulfuric acid
CID 173181900

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-diheptylphenoxy)propane-1-sulfonic acid?
The IUPAC name of 2-(2,6-diheptylphenoxy)propane-1-sulfonic acid (CID 101315517) is 2-(2,6-diheptylphenoxy)propane-1-sulfonic acid.
What is the SMILES notation for 2-(2,6-diheptylphenoxy)propane-1-sulfonic acid?
The canonical SMILES for 2-(2,6-diheptylphenoxy)propane-1-sulfonic acid is CCCCCCCc1cccc(CCCCCCC)c1OC(C)CS(=O)(=O)O.
What is the InChIKey of 2-(2,6-diheptylphenoxy)propane-1-sulfonic acid?
The InChIKey is MWUVFULCZMAOTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H40O4S/c1-4-6-8-10-12-15-21-17-14-18-22(16-13-11-9-7-5-2)23(21)27-20(3)19-28(24,25)26/h14,17-18,20H,4-13,15-16,19H2,1-3H3,(H,24,25,26).
What are the key properties of 2-(2,6-diheptylphenoxy)propane-1-sulfonic acid?
2-(2,6-diheptylphenoxy)propane-1-sulfonic acid has a molecular weight of 412.64 g/mol, XLogP of 6.37, 16 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-diheptylphenoxy)propane-1-sulfonic acid is sourced from PubChem (CID 101315517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).