3-(2,3-diheptylphenoxy)propane-1-sulfonic acid

C23H40O4S — CID 101315499

IUPAC3-(2,3-diheptylphenoxy)propane-1-sulfonic acid
SMILESCCCCCCCc1cccc(OCCCS(=O)(=O)O)c1CCCCCCC
InChIInChI=1S/C23H40O4S/c1-3-5-7-9-11-15-21-16-13-18-23(27-19-14-20-28(24,25)26)22(21)17-12-10-8-6-4-2/h13,16,18H,3-12,14-15,17,19-20H2,1-2H3,(H,24,25,26)
InChIKeyNGDBDPPRZYDQIH-UHFFFAOYSA-N
MW412.64 g/mol
LogP6.37
Rot. Bonds17

About 3-(2,3-diheptylphenoxy)propane-1-sulfonic acid

3-(2,3-diheptylphenoxy)propane-1-sulfonic acid (PubChem CID 101315499) has the molecular formula C23H40O4S and a molecular weight of 412.64 g/mol. Its IUPAC name is 3-(2,3-diheptylphenoxy)propane-1-sulfonic acid.

Molecular Properties

Compound Name3-(2,3-diheptylphenoxy)propane-1-sulfonic acid
PubChem CID101315499
Molecular FormulaC23H40O4S
Molecular Weight412.64 g/mol
Exact Mass412.26
IUPAC Name3-(2,3-diheptylphenoxy)propane-1-sulfonic acid
SMILESCCCCCCCc1cccc(OCCCS(=O)(=O)O)c1CCCCCCC
InChIInChI=1S/C23H40O4S/c1-3-5-7-9-11-15-21-16-13-18-23(27-19-14-20-28(24,25)26)22(21)17-12-10-8-6-4-2/h13,16,18H,3-12,14-15,17,19-20H2,1-2H3,(H,24,25,26)
InChIKeyNGDBDPPRZYDQIH-UHFFFAOYSA-N
XLogP6.37
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds17
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

4-(2,3-dihexylphenoxy)butane-1-sulfonic acid
CID 101315403
3-(2,6-dioctylphenoxy)propane-1-sulfonic acid
CID 101315661
12-(2,3-dioctylphenyl)dodecane-1-sulfonic acid
CID 20541438
sodium 4-(2,3-diheptylphenoxy)butane-1-sulfonate
CID 101315558
3-(2,3-diheptylphenoxy)butane-1-sulfonic acid
CID 101315571
10-[2-(9-carboxynonyl)-3-hexoxyphenyl]decanoic acid
CID 151006342
sulfuric acid;1,2,3-trihexadecylbenzene
CID 172861060
sulfuric acid;1,2,3-trioctylbenzene
CID 172814095
sodium 4-(2,3-diheptylphenoxy)butane-2-sulfonate
CID 101315606
(2,3-dioctylphenyl) sulfo sulfate
CID 123552516
3-(2,3-diheptylphenoxy)butane-2-sulfonic acid
CID 101315619
1-(2,3-dipentylphenoxy)-2,3-dipentylbenzene
CID 70140001

Frequently Asked Questions

What is the IUPAC name of 3-(2,3-diheptylphenoxy)propane-1-sulfonic acid?
The IUPAC name of 3-(2,3-diheptylphenoxy)propane-1-sulfonic acid (CID 101315499) is 3-(2,3-diheptylphenoxy)propane-1-sulfonic acid.
What is the SMILES notation for 3-(2,3-diheptylphenoxy)propane-1-sulfonic acid?
The canonical SMILES for 3-(2,3-diheptylphenoxy)propane-1-sulfonic acid is CCCCCCCc1cccc(OCCCS(=O)(=O)O)c1CCCCCCC.
What is the InChIKey of 3-(2,3-diheptylphenoxy)propane-1-sulfonic acid?
The InChIKey is NGDBDPPRZYDQIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H40O4S/c1-3-5-7-9-11-15-21-16-13-18-23(27-19-14-20-28(24,25)26)22(21)17-12-10-8-6-4-2/h13,16,18H,3-12,14-15,17,19-20H2,1-2H3,(H,24,25,26).
What are the key properties of 3-(2,3-diheptylphenoxy)propane-1-sulfonic acid?
3-(2,3-diheptylphenoxy)propane-1-sulfonic acid has a molecular weight of 412.64 g/mol, XLogP of 6.37, 17 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-diheptylphenoxy)propane-1-sulfonic acid is sourced from PubChem (CID 101315499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).