9-sulfononanoic acid

C9H18O5S — CID 18172929

IUPAC9-sulfononanoic acid
SMILESO=C(O)CCCCCCCCS(=O)(=O)O
InChIInChI=1S/C9H18O5S/c10-9(11)7-5-3-1-2-4-6-8-15(12,13)14/h1-8H2,(H,10,11)(H,12,13,14)
InChIKeyFLDPLDJYTLBIJW-UHFFFAOYSA-N
MW238.30 g/mol
LogP1.69
Rot. Bonds9

About 9-sulfononanoic acid

9-sulfononanoic acid (PubChem CID 18172929) has the molecular formula C9H18O5S and a molecular weight of 238.30 g/mol. Its IUPAC name is 9-sulfononanoic acid.

Molecular Properties

Compound Name9-sulfononanoic acid
PubChem CID18172929
Molecular FormulaC9H18O5S
Molecular Weight238.30 g/mol
Exact Mass238.09
IUPAC Name9-sulfononanoic acid
SMILESO=C(O)CCCCCCCCS(=O)(=O)O
InChIInChI=1S/C9H18O5S/c10-9(11)7-5-3-1-2-4-6-8-15(12,13)14/h1-8H2,(H,10,11)(H,12,13,14)
InChIKeyFLDPLDJYTLBIJW-UHFFFAOYSA-N
XLogP1.69
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.30
LogP ≤ 51.69
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 9-sulfononanoic acid?
The IUPAC name of 9-sulfononanoic acid (CID 18172929) is 9-sulfononanoic acid.
What is the SMILES notation for 9-sulfononanoic acid?
The canonical SMILES for 9-sulfononanoic acid is O=C(O)CCCCCCCCS(=O)(=O)O.
What is the InChIKey of 9-sulfononanoic acid?
The InChIKey is FLDPLDJYTLBIJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O5S/c10-9(11)7-5-3-1-2-4-6-8-15(12,13)14/h1-8H2,(H,10,11)(H,12,13,14).
What are the key properties of 9-sulfononanoic acid?
9-sulfononanoic acid has a molecular weight of 238.30 g/mol, XLogP of 1.69, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-sulfononanoic acid is sourced from PubChem (CID 18172929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).