oxocane-3-sulfonic acid

C7H14O4S — CID 58892609

IUPACoxocane-3-sulfonic acid
SMILESO=S(=O)(O)C1CCCCCOC1
InChIInChI=1S/C7H14O4S/c8-12(9,10)7-4-2-1-3-5-11-6-7/h7H,1-6H2,(H,8,9,10)
InChIKeyIOJGILPFWBPDJM-UHFFFAOYSA-N
MW194.25 g/mol
LogP0.83
Rot. Bonds1

About oxocane-3-sulfonic acid

oxocane-3-sulfonic acid (PubChem CID 58892609) has the molecular formula C7H14O4S and a molecular weight of 194.25 g/mol. Its IUPAC name is oxocane-3-sulfonic acid.

Molecular Properties

Compound Nameoxocane-3-sulfonic acid
PubChem CID58892609
Molecular FormulaC7H14O4S
Molecular Weight194.25 g/mol
Exact Mass194.06
IUPAC Nameoxocane-3-sulfonic acid
SMILESO=S(=O)(O)C1CCCCCOC1
InChIInChI=1S/C7H14O4S/c8-12(9,10)7-4-2-1-3-5-11-6-7/h7H,1-6H2,(H,8,9,10)
InChIKeyIOJGILPFWBPDJM-UHFFFAOYSA-N
XLogP0.83
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.25
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-(Dodecyloxy)ethanesulfonic acid
CID 20165310
2-Octoxyethanesulfonic acid
CID 435711
7-Methoxyheptane-1-sulfonic acid
CID 129705667
3-(7-Fluoroheptoxy)propane-1-sulfonic acid
CID 101285296
3-Undecoxypropane-1-sulfonic acid
CID 12583038
2-(Oxan-2-yl)ethanesulfonic acid
CID 17888033
1-Dodecoxyethanesulfonic acid
CID 20365976
4-Decoxybutane-1-sulfonic acid
CID 20768691
1-(1-Sulfoheptoxy)heptane-1-sulfonic acid
CID 21933752
7-(7-Sulfoheptoxy)heptane-1-sulfonic acid
CID 56978821
Oxocane-3-sulfonate
CID 58892608
Oxocane-4-sulfonate
CID 58892623

Frequently Asked Questions

What is the IUPAC name of oxocane-3-sulfonic acid?
The IUPAC name of oxocane-3-sulfonic acid (CID 58892609) is oxocane-3-sulfonic acid.
What is the SMILES notation for oxocane-3-sulfonic acid?
The canonical SMILES for oxocane-3-sulfonic acid is O=S(=O)(O)C1CCCCCOC1.
What is the InChIKey of oxocane-3-sulfonic acid?
The InChIKey is IOJGILPFWBPDJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14O4S/c8-12(9,10)7-4-2-1-3-5-11-6-7/h7H,1-6H2,(H,8,9,10).
What are the key properties of oxocane-3-sulfonic acid?
oxocane-3-sulfonic acid has a molecular weight of 194.25 g/mol, XLogP of 0.83, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for oxocane-3-sulfonic acid is sourced from PubChem (CID 58892609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).