sodium 1,1-difluoro-2-pentanoyloxyethanesulfinate

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-1.80
Rot. Bonds6

About sodium 1,1-difluoro-2-pentanoyloxyethanesulfinate

sodium 1,1-difluoro-2-pentanoyloxyethanesulfinate (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 1,1-difluoro-2-pentanoyloxyethanesulfinate
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-1.80
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.21
LogP ≤ 5-1.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1,1-difluoro-2-pentanoyloxyethanesulfonate
CID 59185150
2,2,2-trifluoroethyl icosanoate
CID 91691512
2,2,2-trifluoroethyl octanoate
CID 14590003
ethane;2,2,2-trifluoroethyl tetradecanoate
CID 153334171
1,1-difluoro-2-tridecanoyloxyethanesulfonic acid
CID 129070493
hexanoyl sulfite
CID 174493276
(2,2-dimethyl-3-octanoyloxypropyl) dodecanoate
CID 177419977
[3-henicosanoyloxy-2,2-bis(henicosanoyloxymethyl)propyl] henicosanoate
CID 87609533
[3-icosanoyloxy-2,2-bis(icosanoyloxymethyl)propyl] icosanoate
CID 22892372
(2,2-dimethyl-3-nonanoyloxypropyl) decanoate
CID 123293931
(3-heptanoyloxy-2,2-dimethylpropyl) dodecanoate
CID 177474266
(2,2-dimethyl-3-tetradecanoyloxypropyl) tetradecanoate
CID 23049745

Frequently Asked Questions

What is the IUPAC name of sodium 1,1-difluoro-2-pentanoyloxyethanesulfinate?
The IUPAC name of sodium 1,1-difluoro-2-pentanoyloxyethanesulfinate (CID 59185156) is sodium 1,1-difluoro-2-pentanoyloxyethanesulfinate.
What is the SMILES notation for sodium 1,1-difluoro-2-pentanoyloxyethanesulfinate?
The canonical SMILES for sodium 1,1-difluoro-2-pentanoyloxyethanesulfinate is CCCCC(=O)OCC(F)(F)S(=O)[O-].[Na+].
What is the InChIKey of sodium 1,1-difluoro-2-pentanoyloxyethanesulfinate?
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 1,1-difluoro-2-pentanoyloxyethanesulfinate?
sodium 1,1-difluoro-2-pentanoyloxyethanesulfinate has a molecular weight of 252.21 g/mol, XLogP of -1.80, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 1,1-difluoro-2-pentanoyloxyethanesulfinate is sourced from PubChem (CID 59185156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).