3-(4-nonylphenoxy)propane-1-sulfonic acid

C18H30O4S — CID 3015255

IUPAC3-(4-nonylphenoxy)propane-1-sulfonic acid
SMILESCCCCCCCCCc1ccc(OCCCS(=O)(=O)O)cc1
InChIInChI=1S/C18H30O4S/c1-2-3-4-5-6-7-8-10-17-11-13-18(14-12-17)22-15-9-16-23(19,20)21/h11-14H,2-10,15-16H2,1H3,(H,19,20,21)
InChIKeyCONNLYWNWQPCRL-UHFFFAOYSA-N
MW342.50 g/mol
LogP4.64
Rot. Bonds13

About 3-(4-nonylphenoxy)propane-1-sulfonic acid

3-(4-nonylphenoxy)propane-1-sulfonic acid (PubChem CID 3015255) has the molecular formula C18H30O4S and a molecular weight of 342.50 g/mol. Its IUPAC name is 3-(4-nonylphenoxy)propane-1-sulfonic acid.

Molecular Properties

Compound Name3-(4-nonylphenoxy)propane-1-sulfonic acid
PubChem CID3015255
Molecular FormulaC18H30O4S
Molecular Weight342.50 g/mol
Exact Mass342.19
IUPAC Name3-(4-nonylphenoxy)propane-1-sulfonic acid
SMILESCCCCCCCCCc1ccc(OCCCS(=O)(=O)O)cc1
InChIInChI=1S/C18H30O4S/c1-2-3-4-5-6-7-8-10-17-11-13-18(14-12-17)22-15-9-16-23(19,20)21/h11-14H,2-10,15-16H2,1H3,(H,19,20,21)
InChIKeyCONNLYWNWQPCRL-UHFFFAOYSA-N
XLogP4.64
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.50
LogP ≤ 54.64
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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Frequently Asked Questions

What is the IUPAC name of 3-(4-nonylphenoxy)propane-1-sulfonic acid?
The IUPAC name of 3-(4-nonylphenoxy)propane-1-sulfonic acid (CID 3015255) is 3-(4-nonylphenoxy)propane-1-sulfonic acid.
What is the SMILES notation for 3-(4-nonylphenoxy)propane-1-sulfonic acid?
The canonical SMILES for 3-(4-nonylphenoxy)propane-1-sulfonic acid is CCCCCCCCCc1ccc(OCCCS(=O)(=O)O)cc1.
What is the InChIKey of 3-(4-nonylphenoxy)propane-1-sulfonic acid?
The InChIKey is CONNLYWNWQPCRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30O4S/c1-2-3-4-5-6-7-8-10-17-11-13-18(14-12-17)22-15-9-16-23(19,20)21/h11-14H,2-10,15-16H2,1H3,(H,19,20,21).
What are the key properties of 3-(4-nonylphenoxy)propane-1-sulfonic acid?
3-(4-nonylphenoxy)propane-1-sulfonic acid has a molecular weight of 342.50 g/mol, XLogP of 4.64, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-nonylphenoxy)propane-1-sulfonic acid is sourced from PubChem (CID 3015255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).