Sodium 2-valeryloxy-1,1-difluoroethanesulfinate

C7H11F2NaO4S — CID 59185156

IUPACsodium 1,1-difluoro-2-pentanoyloxyethanesulfinate
SMILESCCCCC(=O)OCC(F)(F)S(=O)[O-].[Na+]
InChIInChI=1S/C7H12F2O4S.Na/c1-2-3-4-6(10)13-5-7(8,9)14(11)12;/h2-5H2,1H3,(H,11,12);/q;+1/p-1
InChIKeyQNOXHQNFKJLRED-UHFFFAOYSA-M
MW252.21 g/mol
LogP—
Rot. Bonds7

About Sodium 2-valeryloxy-1,1-difluoroethanesulfinate

Sodium 2-valeryloxy-1,1-difluoroethanesulfinate (PubChem CID 59185156) has the molecular formula C7H11F2NaO4S and a molecular weight of 252.21 g/mol. Its IUPAC name is sodium 1,1-difluoro-2-pentanoyloxyethanesulfinate.

Molecular Properties

Compound NameSodium 2-valeryloxy-1,1-difluoroethanesulfinate
PubChem CID59185156
Molecular FormulaC7H11F2NaO4S
Molecular Weight252.21 g/mol
Exact Mass252.02
IUPAC Namesodium 1,1-difluoro-2-pentanoyloxyethanesulfinate
SMILESCCCCC(=O)OCC(F)(F)S(=O)[O-].[Na+]
InChIInChI=1S/C7H12F2O4S.Na/c1-2-3-4-6(10)13-5-7(8,9)14(11)12;/h2-5H2,1H3,(H,11,12);/q;+1/p-1
InChIKeyQNOXHQNFKJLRED-UHFFFAOYSA-M
XLogP—
TPSA85.60 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms15
Complexity225

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 4,4-difluoro-5-[(1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonyl)oxy]pentanoate
CID 89645965
Pentyl 2,2-difluoro-2-fluorosulfonylacetate
CID 18364222
1,1,2,2-Tetrafluoro-4-pentanoyloxybutane-1-sulfonate
CID 57793641
1,1,2,2-Tetrafluoro-4-pentanoyloxybutane-1-sulfonic acid
CID 57793642
1,1-Difluoro-2-oxo-2-pentoxyethanesulfonate
CID 57853158
(2,2-Difluoro-2-methoxysulfonylethyl) pentanoate
CID 57968468
(2,2-Difluoro-2-methoxysulfonylethyl) butanoate
CID 57968484
1,1-Difluoro-2-pentanoyloxyethanesulfonate
CID 59185150
1,1-Difluoro-2-pentanoyloxyethanesulfonic acid
CID 59185151
1,1-Difluoro-2-pentanoyloxyethanesulfinic acid
CID 59185157
Sodium 2-valeryloxy-1,1-difluoroethanesulfonate
CID 59185162
1,1-Difluoro-2-pentanoyloxypropane-1-sulfonic acid
CID 88171289

Frequently Asked Questions

What is the IUPAC name of Sodium 2-valeryloxy-1,1-difluoroethanesulfinate?
The IUPAC name of Sodium 2-valeryloxy-1,1-difluoroethanesulfinate (CID 59185156) is sodium 1,1-difluoro-2-pentanoyloxyethanesulfinate.
What is the SMILES notation for Sodium 2-valeryloxy-1,1-difluoroethanesulfinate?
The canonical SMILES for Sodium 2-valeryloxy-1,1-difluoroethanesulfinate is CCCCC(=O)OCC(F)(F)S(=O)[O-].[Na+].
What is the InChIKey of Sodium 2-valeryloxy-1,1-difluoroethanesulfinate?
The InChIKey is QNOXHQNFKJLRED-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H12F2O4S.Na/c1-2-3-4-6(10)13-5-7(8,9)14(11)12;/h2-5H2,1H3,(H,11,12);/q;+1/p-1.
What are the key properties of Sodium 2-valeryloxy-1,1-difluoroethanesulfinate?
Sodium 2-valeryloxy-1,1-difluoroethanesulfinate has a molecular weight of 252.21 g/mol, XLogP of not available, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for Sodium 2-valeryloxy-1,1-difluoroethanesulfinate is sourced from PubChem (CID 59185156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).