2-(9-hydroxynonyl)benzenesulfonic acid

C15H24O4S — CID 53436684

IUPAC2-(9-hydroxynonyl)benzenesulfonic acid
SMILESO=S(=O)(O)c1ccccc1CCCCCCCCCO
InChIInChI=1S/C15H24O4S/c16-13-9-5-3-1-2-4-6-10-14-11-7-8-12-15(14)20(17,18)19/h7-8,11-12,16H,1-6,9-10,13H2,(H,17,18,19)
InChIKeyGMRPGEATWTZROX-UHFFFAOYSA-N
MW300.42 g/mol
LogP3.20
Rot. Bonds10

About 2-(9-hydroxynonyl)benzenesulfonic acid

2-(9-hydroxynonyl)benzenesulfonic acid (PubChem CID 53436684) has the molecular formula C15H24O4S and a molecular weight of 300.42 g/mol. Its IUPAC name is 2-(9-hydroxynonyl)benzenesulfonic acid.

Molecular Properties

Compound Name2-(9-hydroxynonyl)benzenesulfonic acid
PubChem CID53436684
Molecular FormulaC15H24O4S
Molecular Weight300.42 g/mol
Exact Mass300.14
IUPAC Name2-(9-hydroxynonyl)benzenesulfonic acid
SMILESO=S(=O)(O)c1ccccc1CCCCCCCCCO
InChIInChI=1S/C15H24O4S/c16-13-9-5-3-1-2-4-6-10-14-11-7-8-12-15(14)20(17,18)19/h7-8,11-12,16H,1-6,9-10,13H2,(H,17,18,19)
InChIKeyGMRPGEATWTZROX-UHFFFAOYSA-N
XLogP3.20
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.42
LogP ≤ 53.20
H-Bond Donors ≤ 52
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 2-(9-hydroxynonyl)benzenesulfonic acid?
The IUPAC name of 2-(9-hydroxynonyl)benzenesulfonic acid (CID 53436684) is 2-(9-hydroxynonyl)benzenesulfonic acid.
What is the SMILES notation for 2-(9-hydroxynonyl)benzenesulfonic acid?
The canonical SMILES for 2-(9-hydroxynonyl)benzenesulfonic acid is O=S(=O)(O)c1ccccc1CCCCCCCCCO.
What is the InChIKey of 2-(9-hydroxynonyl)benzenesulfonic acid?
The InChIKey is GMRPGEATWTZROX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24O4S/c16-13-9-5-3-1-2-4-6-10-14-11-7-8-12-15(14)20(17,18)19/h7-8,11-12,16H,1-6,9-10,13H2,(H,17,18,19).
What are the key properties of 2-(9-hydroxynonyl)benzenesulfonic acid?
2-(9-hydroxynonyl)benzenesulfonic acid has a molecular weight of 300.42 g/mol, XLogP of 3.20, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(9-hydroxynonyl)benzenesulfonic acid is sourced from PubChem (CID 53436684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).