sodium 2,2,3,3,4,4,4-heptafluoro-1-hydroxybutane-1-sulfonic acid

C4H3F7NaO4S+ — CID 54611907

IUPACsodium 2,2,3,3,4,4,4-heptafluoro-1-hydroxybutane-1-sulfonic acid
SMILESO=S(=O)(O)C(O)C(F)(F)C(F)(F)C(F)(F)F.[Na+]
InChIInChI=1S/C4H3F7O4S.Na/c5-2(6,1(12)16(13,14)15)3(7,8)4(9,10)11;/h1,12H,(H,13,14,15);/q;+1
InChIKeySMVUSLQBHYGFPS-UHFFFAOYSA-N
MW303.11 g/mol
LogP-1.97
Rot. Bonds3

About sodium 2,2,3,3,4,4,4-heptafluoro-1-hydroxybutane-1-sulfonic acid

sodium 2,2,3,3,4,4,4-heptafluoro-1-hydroxybutane-1-sulfonic acid (PubChem CID 54611907) has the molecular formula C4H3F7NaO4S+ and a molecular weight of 303.11 g/mol. Its IUPAC name is sodium 2,2,3,3,4,4,4-heptafluoro-1-hydroxybutane-1-sulfonic acid.

Molecular Properties

Compound Namesodium 2,2,3,3,4,4,4-heptafluoro-1-hydroxybutane-1-sulfonic acid
PubChem CID54611907
Molecular FormulaC4H3F7NaO4S+
Molecular Weight303.11 g/mol
Exact Mass302.95
IUPAC Namesodium 2,2,3,3,4,4,4-heptafluoro-1-hydroxybutane-1-sulfonic acid
SMILESO=S(=O)(O)C(O)C(F)(F)C(F)(F)C(F)(F)F.[Na+]
InChIInChI=1S/C4H3F7O4S.Na/c5-2(6,1(12)16(13,14)15)3(7,8)4(9,10)11;/h1,12H,(H,13,14,15);/q;+1
InChIKeySMVUSLQBHYGFPS-UHFFFAOYSA-N
XLogP-1.97
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.11
LogP ≤ 5-1.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-Hydroxy-4:2 fluorotelomer sulfonic acid
CID 139594984
2,2,3,3,4,4,4-Heptafluoro-1-hydroxy-butane-1-sulfonic acid
CID 356558
1-Hydroxy-2:2 fluorotelomer sulfonate
CID 163324017
1-Hydroxy-3:2 fluorotelomer sulfonate
CID 163324018
1,1,2-Trifluoro-4-hydroxybutane-1-sulfonic acid
CID 14832362
Sodium 1,1,2,2-tetrafluoro-4-hydroxybutane-1-sulfonate
CID 58463092
4-Hydroxy-1,1,2,2-tetrafluorobutane-1-sulfonic acid
CID 58463093
2,2-Difluoro-4-hydroxybutane-1-sulfonate
CID 58491380
2,2-Difluoro-4-hydroxybutane-1-sulfonic acid
CID 58491381
1,1,2,2-Tetrafluoro-4-hydroxybutane-1-sulfonate
CID 59030176
Sodium 1,1,2-trifluoro-4-hydroxybutanesulfonate
CID 86673629
1,1,2,2,3,3,4,4,4-Nonafluorobutane-1-sulfonic acid;2,2,3,3-tetrafluoropropan-1-ol
CID 87258937

Frequently Asked Questions

What is the IUPAC name of sodium 2,2,3,3,4,4,4-heptafluoro-1-hydroxybutane-1-sulfonic acid?
The IUPAC name of sodium 2,2,3,3,4,4,4-heptafluoro-1-hydroxybutane-1-sulfonic acid (CID 54611907) is sodium 2,2,3,3,4,4,4-heptafluoro-1-hydroxybutane-1-sulfonic acid.
What is the SMILES notation for sodium 2,2,3,3,4,4,4-heptafluoro-1-hydroxybutane-1-sulfonic acid?
The canonical SMILES for sodium 2,2,3,3,4,4,4-heptafluoro-1-hydroxybutane-1-sulfonic acid is O=S(=O)(O)C(O)C(F)(F)C(F)(F)C(F)(F)F.[Na+].
What is the InChIKey of sodium 2,2,3,3,4,4,4-heptafluoro-1-hydroxybutane-1-sulfonic acid?
The InChIKey is SMVUSLQBHYGFPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H3F7O4S.Na/c5-2(6,1(12)16(13,14)15)3(7,8)4(9,10)11;/h1,12H,(H,13,14,15);/q;+1.
What are the key properties of sodium 2,2,3,3,4,4,4-heptafluoro-1-hydroxybutane-1-sulfonic acid?
sodium 2,2,3,3,4,4,4-heptafluoro-1-hydroxybutane-1-sulfonic acid has a molecular weight of 303.11 g/mol, XLogP of -1.97, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2,2,3,3,4,4,4-heptafluoro-1-hydroxybutane-1-sulfonic acid is sourced from PubChem (CID 54611907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).