sodium (3-fluorocyclobutyl)methanesulfonate

C5H8FNaO3S — CID 141471565

IUPACsodium (3-fluorocyclobutyl)methanesulfonate
SMILESO=S(=O)([O-])CC1CC(F)C1.[Na+]
InChIInChI=1S/C5H9FO3S.Na/c6-5-1-4(2-5)3-10(7,8)9;/h4-5H,1-3H2,(H,7,8,9);/q;+1/p-1
InChIKeyICZPYTLQRIUUSN-UHFFFAOYSA-M
MW190.17 g/mol
LogP-2.72
Rot. Bonds2

About sodium (3-fluorocyclobutyl)methanesulfonate

sodium (3-fluorocyclobutyl)methanesulfonate (PubChem CID 141471565) has the molecular formula C5H8FNaO3S and a molecular weight of 190.17 g/mol. Its IUPAC name is sodium (3-fluorocyclobutyl)methanesulfonate.

Molecular Properties

Compound Namesodium (3-fluorocyclobutyl)methanesulfonate
PubChem CID141471565
Molecular FormulaC5H8FNaO3S
Molecular Weight190.17 g/mol
Exact Mass190.01
IUPAC Namesodium (3-fluorocyclobutyl)methanesulfonate
SMILESO=S(=O)([O-])CC1CC(F)C1.[Na+]
InChIInChI=1S/C5H9FO3S.Na/c6-5-1-4(2-5)3-10(7,8)9;/h4-5H,1-3H2,(H,7,8,9);/q;+1/p-1
InChIKeyICZPYTLQRIUUSN-UHFFFAOYSA-M
XLogP-2.72
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.17
LogP ≤ 5-2.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze sodium (3-fluorocyclobutyl)methanesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of sodium (3-fluorocyclobutyl)methanesulfonate?
The IUPAC name of sodium (3-fluorocyclobutyl)methanesulfonate (CID 141471565) is sodium (3-fluorocyclobutyl)methanesulfonate.
What is the SMILES notation for sodium (3-fluorocyclobutyl)methanesulfonate?
The canonical SMILES for sodium (3-fluorocyclobutyl)methanesulfonate is O=S(=O)([O-])CC1CC(F)C1.[Na+].
What is the InChIKey of sodium (3-fluorocyclobutyl)methanesulfonate?
The InChIKey is ICZPYTLQRIUUSN-UHFFFAOYSA-M. The full InChI is InChI=1S/C5H9FO3S.Na/c6-5-1-4(2-5)3-10(7,8)9;/h4-5H,1-3H2,(H,7,8,9);/q;+1/p-1.
What are the key properties of sodium (3-fluorocyclobutyl)methanesulfonate?
sodium (3-fluorocyclobutyl)methanesulfonate has a molecular weight of 190.17 g/mol, XLogP of -2.72, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (3-fluorocyclobutyl)methanesulfonate is sourced from PubChem (CID 141471565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).