sodium 4,4,4-trifluorobutane-1-sulfinate

C4H6F3NaO2S — CID 130538110

IUPACsodium 4,4,4-trifluorobutane-1-sulfinate
SMILESO=S([O-])CCCC(F)(F)F.[Na+]
InChIInChI=1S/C4H7F3O2S.Na/c5-4(6,7)2-1-3-10(8)9;/h1-3H2,(H,8,9);/q;+1/p-1
InChIKeyYJBHKROPAXYEMQ-UHFFFAOYSA-M
MW198.14 g/mol
LogP-1.79
Rot. Bonds3

About sodium 4,4,4-trifluorobutane-1-sulfinate

sodium 4,4,4-trifluorobutane-1-sulfinate (PubChem CID 130538110) has the molecular formula C4H6F3NaO2S and a molecular weight of 198.14 g/mol. Its IUPAC name is sodium 4,4,4-trifluorobutane-1-sulfinate.

Molecular Properties

Compound Namesodium 4,4,4-trifluorobutane-1-sulfinate
PubChem CID130538110
Molecular FormulaC4H6F3NaO2S
Molecular Weight198.14 g/mol
Exact Mass197.99
IUPAC Namesodium 4,4,4-trifluorobutane-1-sulfinate
SMILESO=S([O-])CCCC(F)(F)F.[Na+]
InChIInChI=1S/C4H7F3O2S.Na/c5-4(6,7)2-1-3-10(8)9;/h1-3H2,(H,8,9);/q;+1/p-1
InChIKeyYJBHKROPAXYEMQ-UHFFFAOYSA-M
XLogP-1.79
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.14
LogP ≤ 5-1.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of sodium 4,4,4-trifluorobutane-1-sulfinate?
The IUPAC name of sodium 4,4,4-trifluorobutane-1-sulfinate (CID 130538110) is sodium 4,4,4-trifluorobutane-1-sulfinate.
What is the SMILES notation for sodium 4,4,4-trifluorobutane-1-sulfinate?
The canonical SMILES for sodium 4,4,4-trifluorobutane-1-sulfinate is O=S([O-])CCCC(F)(F)F.[Na+].
What is the InChIKey of sodium 4,4,4-trifluorobutane-1-sulfinate?
The InChIKey is YJBHKROPAXYEMQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C4H7F3O2S.Na/c5-4(6,7)2-1-3-10(8)9;/h1-3H2,(H,8,9);/q;+1/p-1.
What are the key properties of sodium 4,4,4-trifluorobutane-1-sulfinate?
sodium 4,4,4-trifluorobutane-1-sulfinate has a molecular weight of 198.14 g/mol, XLogP of -1.79, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4,4,4-trifluorobutane-1-sulfinate is sourced from PubChem (CID 130538110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).