sodium 3-ethenylcyclobutane-1-sulfinate

C6H9NaO2S — CID 162455886

IUPACsodium 3-ethenylcyclobutane-1-sulfinate
SMILESC=CC1CC(S(=O)[O-])C1.[Na+]
InChIInChI=1S/C6H10O2S.Na/c1-2-5-3-6(4-5)9(7)8;/h2,5-6H,1,3-4H2,(H,7,8);/q;+1/p-1
InChIKeyBCJHEOKFZXMGFQ-UHFFFAOYSA-M
MW168.19 g/mol
LogP-2.17
Rot. Bonds2

About sodium 3-ethenylcyclobutane-1-sulfinate

sodium 3-ethenylcyclobutane-1-sulfinate (PubChem CID 162455886) has the molecular formula C6H9NaO2S and a molecular weight of 168.19 g/mol. Its IUPAC name is sodium 3-ethenylcyclobutane-1-sulfinate.

Molecular Properties

Compound Namesodium 3-ethenylcyclobutane-1-sulfinate
PubChem CID162455886
Molecular FormulaC6H9NaO2S
Molecular Weight168.19 g/mol
Exact Mass168.02
IUPAC Namesodium 3-ethenylcyclobutane-1-sulfinate
SMILESC=CC1CC(S(=O)[O-])C1.[Na+]
InChIInChI=1S/C6H10O2S.Na/c1-2-5-3-6(4-5)9(7)8;/h2,5-6H,1,3-4H2,(H,7,8);/q;+1/p-1
InChIKeyBCJHEOKFZXMGFQ-UHFFFAOYSA-M
XLogP-2.17
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.19
LogP ≤ 5-2.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of sodium 3-ethenylcyclobutane-1-sulfinate?
The IUPAC name of sodium 3-ethenylcyclobutane-1-sulfinate (CID 162455886) is sodium 3-ethenylcyclobutane-1-sulfinate.
What is the SMILES notation for sodium 3-ethenylcyclobutane-1-sulfinate?
The canonical SMILES for sodium 3-ethenylcyclobutane-1-sulfinate is C=CC1CC(S(=O)[O-])C1.[Na+].
What is the InChIKey of sodium 3-ethenylcyclobutane-1-sulfinate?
The InChIKey is BCJHEOKFZXMGFQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H10O2S.Na/c1-2-5-3-6(4-5)9(7)8;/h2,5-6H,1,3-4H2,(H,7,8);/q;+1/p-1.
What are the key properties of sodium 3-ethenylcyclobutane-1-sulfinate?
sodium 3-ethenylcyclobutane-1-sulfinate has a molecular weight of 168.19 g/mol, XLogP of -2.17, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-ethenylcyclobutane-1-sulfinate is sourced from PubChem (CID 162455886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).