sodium 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfinate

C4F9NaO2S — CID 3753313

IUPACsodium 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfinate
SMILESO=S([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.[Na+]
InChIInChI=1S/C4HF9O2S.Na/c5-1(6,3(9,10)11)2(7,8)4(12,13)16(14)15;/h(H,14,15);/q;+1/p-1
InChIKeyKSGPZCLVYJGMFY-UHFFFAOYSA-M
MW306.08 g/mol
LogP-0.70
Rot. Bonds3

About sodium 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfinate

sodium 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfinate (PubChem CID 3753313) has the molecular formula C4F9NaO2S and a molecular weight of 306.08 g/mol. Its IUPAC name is sodium 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfinate.

Molecular Properties

Compound Namesodium 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfinate
PubChem CID3753313
Molecular FormulaC4F9NaO2S
Molecular Weight306.08 g/mol
Exact Mass305.94
IUPAC Namesodium 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfinate
SMILESO=S([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.[Na+]
InChIInChI=1S/C4HF9O2S.Na/c5-1(6,3(9,10)11)2(7,8)4(12,13)16(14)15;/h(H,14,15);/q;+1/p-1
InChIKeyKSGPZCLVYJGMFY-UHFFFAOYSA-M
XLogP-0.70
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.08
LogP ≤ 5-0.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze sodium 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfinate 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 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfinate?
The IUPAC name of sodium 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfinate (CID 3753313) is sodium 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfinate.
What is the SMILES notation for sodium 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfinate?
The canonical SMILES for sodium 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfinate is O=S([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.[Na+].
What is the InChIKey of sodium 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfinate?
The InChIKey is KSGPZCLVYJGMFY-UHFFFAOYSA-M. The full InChI is InChI=1S/C4HF9O2S.Na/c5-1(6,3(9,10)11)2(7,8)4(12,13)16(14)15;/h(H,14,15);/q;+1/p-1.
What are the key properties of sodium 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfinate?
sodium 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfinate has a molecular weight of 306.08 g/mol, XLogP of -0.70, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfinate is sourced from PubChem (CID 3753313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).