3-hydroxy-1,1-bis(trifluoromethanesulfonyl)butane sodium salt

C6H8F6NaO5S2 — CID 86652133

IUPAC—
SMILESCC(O)CC(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F.[Na]
InChIInChI=1S/C6H8F6O5S2.Na/c1-3(13)2-4(18(14,15)5(7,8)9)19(16,17)6(10,11)12;/h3-4,13H,2H2,1H3;
InChIKeyANWFFYYQZFYEMG-UHFFFAOYSA-N
MW361.24 g/mol
LogP0.57
Rot. Bonds4

About 3-hydroxy-1,1-bis(trifluoromethanesulfonyl)butane sodium salt

3-hydroxy-1,1-bis(trifluoromethanesulfonyl)butane sodium salt (PubChem CID 86652133) has the molecular formula C6H8F6NaO5S2 and a molecular weight of 361.24 g/mol.

Molecular Properties

Compound Name3-hydroxy-1,1-bis(trifluoromethanesulfonyl)butane sodium salt
PubChem CID86652133
Molecular FormulaC6H8F6NaO5S2
Molecular Weight361.24 g/mol
Exact Mass360.96
IUPAC Name—
SMILESCC(O)CC(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F.[Na]
InChIInChI=1S/C6H8F6O5S2.Na/c1-3(13)2-4(18(14,15)5(7,8)9)19(16,17)6(10,11)12;/h3-4,13H,2H2,1H3;
InChIKeyANWFFYYQZFYEMG-UHFFFAOYSA-N
XLogP0.57
TPSA88.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.24
LogP ≤ 50.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-1,1-bis(trifluoromethanesulfonyl)butane sodium salt?
The IUPAC name of 3-hydroxy-1,1-bis(trifluoromethanesulfonyl)butane sodium salt (CID 86652133) is not available.
What is the SMILES notation for 3-hydroxy-1,1-bis(trifluoromethanesulfonyl)butane sodium salt?
The canonical SMILES for 3-hydroxy-1,1-bis(trifluoromethanesulfonyl)butane sodium salt is CC(O)CC(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F.[Na].
What is the InChIKey of 3-hydroxy-1,1-bis(trifluoromethanesulfonyl)butane sodium salt?
The InChIKey is ANWFFYYQZFYEMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8F6O5S2.Na/c1-3(13)2-4(18(14,15)5(7,8)9)19(16,17)6(10,11)12;/h3-4,13H,2H2,1H3;.
What are the key properties of 3-hydroxy-1,1-bis(trifluoromethanesulfonyl)butane sodium salt?
3-hydroxy-1,1-bis(trifluoromethanesulfonyl)butane sodium salt has a molecular weight of 361.24 g/mol, XLogP of 0.57, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-1,1-bis(trifluoromethanesulfonyl)butane sodium salt is sourced from PubChem (CID 86652133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).