1-hydroxyoctane-1-sulfonic acid

C8H18O4S — CID 22365526

IUPAC1-hydroxyoctane-1-sulfonic acid
SMILESCCCCCCCC(O)S(=O)(=O)O
InChIInChI=1S/C8H18O4S/c1-2-3-4-5-6-7-8(9)13(10,11)12/h8-9H,2-7H2,1H3,(H,10,11,12)
InChIKeyKXKWCWJKJQGTPF-UHFFFAOYSA-N
MW210.29 g/mol
LogP1.55
Rot. Bonds7

About 1-hydroxyoctane-1-sulfonic acid

1-hydroxyoctane-1-sulfonic acid (PubChem CID 22365526) has the molecular formula C8H18O4S and a molecular weight of 210.29 g/mol. Its IUPAC name is 1-hydroxyoctane-1-sulfonic acid.

Molecular Properties

Compound Name1-hydroxyoctane-1-sulfonic acid
PubChem CID22365526
Molecular FormulaC8H18O4S
Molecular Weight210.29 g/mol
Exact Mass210.09
IUPAC Name1-hydroxyoctane-1-sulfonic acid
SMILESCCCCCCCC(O)S(=O)(=O)O
InChIInChI=1S/C8H18O4S/c1-2-3-4-5-6-7-8(9)13(10,11)12/h8-9H,2-7H2,1H3,(H,10,11,12)
InChIKeyKXKWCWJKJQGTPF-UHFFFAOYSA-N
XLogP1.55
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.29
LogP ≤ 51.55
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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Related Compounds

sodium 1-hydroxydecane-1-sulfonic acid
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Frequently Asked Questions

What is the IUPAC name of 1-hydroxyoctane-1-sulfonic acid?
The IUPAC name of 1-hydroxyoctane-1-sulfonic acid (CID 22365526) is 1-hydroxyoctane-1-sulfonic acid.
What is the SMILES notation for 1-hydroxyoctane-1-sulfonic acid?
The canonical SMILES for 1-hydroxyoctane-1-sulfonic acid is CCCCCCCC(O)S(=O)(=O)O.
What is the InChIKey of 1-hydroxyoctane-1-sulfonic acid?
The InChIKey is KXKWCWJKJQGTPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18O4S/c1-2-3-4-5-6-7-8(9)13(10,11)12/h8-9H,2-7H2,1H3,(H,10,11,12).
What are the key properties of 1-hydroxyoctane-1-sulfonic acid?
1-hydroxyoctane-1-sulfonic acid has a molecular weight of 210.29 g/mol, XLogP of 1.55, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxyoctane-1-sulfonic acid is sourced from PubChem (CID 22365526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).