sodium 4-(1,1-difluoroprop-2-enoxy)-4-oxo-3-sulfobutanoate

C7H7F2NaO7S — CID 88525828

IUPACsodium 4-(1,1-difluoroprop-2-enoxy)-4-oxo-3-sulfobutanoate
SMILESC=CC(F)(F)OC(=O)C(CC(=O)[O-])S(=O)(=O)O.[Na+]
InChIInChI=1S/C7H8F2O7S.Na/c1-2-7(8,9)16-6(12)4(3-5(10)11)17(13,14)15;/h2,4H,1,3H2,(H,10,11)(H,13,14,15);/q;+1/p-1
InChIKeyRNZTWVUCAAHILA-UHFFFAOYSA-M
MW296.18 g/mol
LogP-4.29
Rot. Bonds6

About sodium 4-(1,1-difluoroprop-2-enoxy)-4-oxo-3-sulfobutanoate

sodium 4-(1,1-difluoroprop-2-enoxy)-4-oxo-3-sulfobutanoate (PubChem CID 88525828) has the molecular formula C7H7F2NaO7S and a molecular weight of 296.18 g/mol. Its IUPAC name is sodium 4-(1,1-difluoroprop-2-enoxy)-4-oxo-3-sulfobutanoate.

Molecular Properties

Compound Namesodium 4-(1,1-difluoroprop-2-enoxy)-4-oxo-3-sulfobutanoate
PubChem CID88525828
Molecular FormulaC7H7F2NaO7S
Molecular Weight296.18 g/mol
Exact Mass295.98
IUPAC Namesodium 4-(1,1-difluoroprop-2-enoxy)-4-oxo-3-sulfobutanoate
SMILESC=CC(F)(F)OC(=O)C(CC(=O)[O-])S(=O)(=O)O.[Na+]
InChIInChI=1S/C7H8F2O7S.Na/c1-2-7(8,9)16-6(12)4(3-5(10)11)17(13,14)15;/h2,4H,1,3H2,(H,10,11)(H,13,14,15);/q;+1/p-1
InChIKeyRNZTWVUCAAHILA-UHFFFAOYSA-M
XLogP-4.29
TPSA120.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.18
LogP ≤ 5-4.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

magnesium bis(4-oxo-4-prop-2-enoxy-3-sulfobutanoate)
CID 87989144
potassium;sodium;2-sulfobutanedioate
CID 159603821
sodium;4-dodecoxy-4-oxo-3-sulfobutanoate;ethene
CID 158746745
sodium 4-(1-hydroxy-3-prop-2-enoxypropan-2-yl)oxy-4-oxo-3-sulfobutanoate
CID 139676672
sodium;4-dodecoxy-4-oxo-3-sulfobutanoate;ethane-1,2-diol;prop-1-ene
CID 173494370
4-[(2-methylpropan-2-yl)oxy]-4-oxo-3-sulfonatobutanoate
CID 140594232
sodium 4-decoxy-4-oxo-3-sulfobutanoate
CID 161399413
1-[(2-methylpropan-2-yl)oxy]-1-oxopent-4-ene-2-sulfonic acid
CID 87208641
sodium;4-(1-fluorobutoxy)-4-oxo-3-sulfobutanoate;bis(heptane)
CID 173402222
disodium;hexadecane;2-sulfobutanedioate
CID 173377291
disodium;4-amino-1,4-dioxo-1-prop-2-enoxybutane-2-sulfonic acid;hydride
CID 173370072
disodium bis(4-(9-methylheptadecan-9-ylperoxy)-4-oxo-3-sulfobutanoate)
CID 173452316

Frequently Asked Questions

What is the IUPAC name of sodium 4-(1,1-difluoroprop-2-enoxy)-4-oxo-3-sulfobutanoate?
The IUPAC name of sodium 4-(1,1-difluoroprop-2-enoxy)-4-oxo-3-sulfobutanoate (CID 88525828) is sodium 4-(1,1-difluoroprop-2-enoxy)-4-oxo-3-sulfobutanoate.
What is the SMILES notation for sodium 4-(1,1-difluoroprop-2-enoxy)-4-oxo-3-sulfobutanoate?
The canonical SMILES for sodium 4-(1,1-difluoroprop-2-enoxy)-4-oxo-3-sulfobutanoate is C=CC(F)(F)OC(=O)C(CC(=O)[O-])S(=O)(=O)O.[Na+].
What is the InChIKey of sodium 4-(1,1-difluoroprop-2-enoxy)-4-oxo-3-sulfobutanoate?
The InChIKey is RNZTWVUCAAHILA-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H8F2O7S.Na/c1-2-7(8,9)16-6(12)4(3-5(10)11)17(13,14)15;/h2,4H,1,3H2,(H,10,11)(H,13,14,15);/q;+1/p-1.
What are the key properties of sodium 4-(1,1-difluoroprop-2-enoxy)-4-oxo-3-sulfobutanoate?
sodium 4-(1,1-difluoroprop-2-enoxy)-4-oxo-3-sulfobutanoate has a molecular weight of 296.18 g/mol, XLogP of -4.29, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-(1,1-difluoroprop-2-enoxy)-4-oxo-3-sulfobutanoate is sourced from PubChem (CID 88525828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).