cyclobutanesulfonate

C4H7O3S- — CID 59513268

IUPACcyclobutanesulfonate
SMILESO=S(=O)([O-])C1CCC1
InChIInChI=1S/C4H8O3S/c5-8(6,7)4-2-1-3-4/h4H,1-3H2,(H,5,6,7)/p-1
InChIKeyQZQQBWVFOFYUBV-UHFFFAOYSA-M
MW135.16 g/mol
LogP0.08
Rot. Bonds1

About cyclobutanesulfonate

cyclobutanesulfonate (PubChem CID 59513268) has the molecular formula C4H7O3S- and a molecular weight of 135.16 g/mol. Its IUPAC name is cyclobutanesulfonate.

Molecular Properties

Compound Namecyclobutanesulfonate
PubChem CID59513268
Molecular FormulaC4H7O3S-
Molecular Weight135.16 g/mol
Exact Mass135.01
IUPAC Namecyclobutanesulfonate
SMILESO=S(=O)([O-])C1CCC1
InChIInChI=1S/C4H8O3S/c5-8(6,7)4-2-1-3-4/h4H,1-3H2,(H,5,6,7)/p-1
InChIKeyQZQQBWVFOFYUBV-UHFFFAOYSA-M
XLogP0.08
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500135.16
LogP ≤ 50.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of cyclobutanesulfonate?
The IUPAC name of cyclobutanesulfonate (CID 59513268) is cyclobutanesulfonate.
What is the SMILES notation for cyclobutanesulfonate?
The canonical SMILES for cyclobutanesulfonate is O=S(=O)([O-])C1CCC1.
What is the InChIKey of cyclobutanesulfonate?
The InChIKey is QZQQBWVFOFYUBV-UHFFFAOYSA-M. The full InChI is InChI=1S/C4H8O3S/c5-8(6,7)4-2-1-3-4/h4H,1-3H2,(H,5,6,7)/p-1.
What are the key properties of cyclobutanesulfonate?
cyclobutanesulfonate has a molecular weight of 135.16 g/mol, XLogP of 0.08, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyclobutanesulfonate is sourced from PubChem (CID 59513268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).