sodium 3,3,3-trifluoropropane-1-sulfinate

C3H4F3NaO2S — CID 50998692

IUPACsodium 3,3,3-trifluoropropane-1-sulfinate
SMILESO=S([O-])CCC(F)(F)F.[Na+]
InChIInChI=1S/C3H5F3O2S.Na/c4-3(5,6)1-2-9(7)8;/h1-2H2,(H,7,8);/q;+1/p-1
InChIKeyDVCULODZLVVYHT-UHFFFAOYSA-M
MW184.11 g/mol
LogP-2.18
Rot. Bonds2

About sodium 3,3,3-trifluoropropane-1-sulfinate

sodium 3,3,3-trifluoropropane-1-sulfinate (PubChem CID 50998692) has the molecular formula C3H4F3NaO2S and a molecular weight of 184.11 g/mol. Its IUPAC name is sodium 3,3,3-trifluoropropane-1-sulfinate.

Molecular Properties

Compound Namesodium 3,3,3-trifluoropropane-1-sulfinate
PubChem CID50998692
Molecular FormulaC3H4F3NaO2S
Molecular Weight184.11 g/mol
Exact Mass183.98
IUPAC Namesodium 3,3,3-trifluoropropane-1-sulfinate
SMILESO=S([O-])CCC(F)(F)F.[Na+]
InChIInChI=1S/C3H5F3O2S.Na/c4-3(5,6)1-2-9(7)8;/h1-2H2,(H,7,8);/q;+1/p-1
InChIKeyDVCULODZLVVYHT-UHFFFAOYSA-M
XLogP-2.18
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.11
LogP ≤ 5-2.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3,3,3-Trifluoropropane-1-sulfonyl chloride
CID 2761177
3,3-Difluoropropane-1-sulfonyl chloride
CID 55263296
2,2,2-Trifluoroethanesulfinate
CID 21714686
Sodium 4,4,4-trifluorobutane-1-sulfinate
CID 130538110
Sodium 2-fluoroethane-1-sulfinate
CID 130538127
2,2-Difluoropropane-1-sulfinic acid
CID 135993223
1,1,1,3,3,3-Hexafluoropropane-2-sulfinate
CID 13623873
2,2,2-Trifluoroethyl-methanesulfonate
CID 21470016
3-Fluoropropane-1-sulfinate
CID 21652952
3,3,3-Trifluoropropane-1-sulfinate
CID 21805260
3,3,3-Trifluoropropane-1-sulfinic acid
CID 21805261
2,2-Difluoropropane-1-sulfinate
CID 21845317

Frequently Asked Questions

What is the IUPAC name of sodium 3,3,3-trifluoropropane-1-sulfinate?
The IUPAC name of sodium 3,3,3-trifluoropropane-1-sulfinate (CID 50998692) is sodium 3,3,3-trifluoropropane-1-sulfinate.
What is the SMILES notation for sodium 3,3,3-trifluoropropane-1-sulfinate?
The canonical SMILES for sodium 3,3,3-trifluoropropane-1-sulfinate is O=S([O-])CCC(F)(F)F.[Na+].
What is the InChIKey of sodium 3,3,3-trifluoropropane-1-sulfinate?
The InChIKey is DVCULODZLVVYHT-UHFFFAOYSA-M. The full InChI is InChI=1S/C3H5F3O2S.Na/c4-3(5,6)1-2-9(7)8;/h1-2H2,(H,7,8);/q;+1/p-1.
What are the key properties of sodium 3,3,3-trifluoropropane-1-sulfinate?
sodium 3,3,3-trifluoropropane-1-sulfinate has a molecular weight of 184.11 g/mol, XLogP of -2.18, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3,3,3-trifluoropropane-1-sulfinate is sourced from PubChem (CID 50998692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).