1,1,1,3,3,3-hexafluoropropan-2-yl butane-2-sulfonate

C7H10F6O3S — CID 20811119

IUPAC1,1,1,3,3,3-hexafluoropropan-2-yl butane-2-sulfonate
SMILESCCC(C)S(=O)(=O)OC(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C7H10F6O3S/c1-3-4(2)17(14,15)16-5(6(8,9)10)7(11,12)13/h4-5H,3H2,1-2H3
InChIKeyPCNFWTLZIFYMDA-UHFFFAOYSA-N
MW288.21 g/mol
LogP2.62
Rot. Bonds4

About 1,1,1,3,3,3-hexafluoropropan-2-yl butane-2-sulfonate

1,1,1,3,3,3-hexafluoropropan-2-yl butane-2-sulfonate (PubChem CID 20811119) has the molecular formula C7H10F6O3S and a molecular weight of 288.21 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexafluoropropan-2-yl butane-2-sulfonate.

Molecular Properties

Compound Name1,1,1,3,3,3-hexafluoropropan-2-yl butane-2-sulfonate
PubChem CID20811119
Molecular FormulaC7H10F6O3S
Molecular Weight288.21 g/mol
Exact Mass288.03
IUPAC Name1,1,1,3,3,3-hexafluoropropan-2-yl butane-2-sulfonate
SMILESCCC(C)S(=O)(=O)OC(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C7H10F6O3S/c1-3-4(2)17(14,15)16-5(6(8,9)10)7(11,12)13/h4-5H,3H2,1-2H3
InChIKeyPCNFWTLZIFYMDA-UHFFFAOYSA-N
XLogP2.62
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.21
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl butane-2-sulfonate?
The IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl butane-2-sulfonate (CID 20811119) is 1,1,1,3,3,3-hexafluoropropan-2-yl butane-2-sulfonate.
What is the SMILES notation for 1,1,1,3,3,3-hexafluoropropan-2-yl butane-2-sulfonate?
The canonical SMILES for 1,1,1,3,3,3-hexafluoropropan-2-yl butane-2-sulfonate is CCC(C)S(=O)(=O)OC(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1,1,1,3,3,3-hexafluoropropan-2-yl butane-2-sulfonate?
The InChIKey is PCNFWTLZIFYMDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10F6O3S/c1-3-4(2)17(14,15)16-5(6(8,9)10)7(11,12)13/h4-5H,3H2,1-2H3.
What are the key properties of 1,1,1,3,3,3-hexafluoropropan-2-yl butane-2-sulfonate?
1,1,1,3,3,3-hexafluoropropan-2-yl butane-2-sulfonate has a molecular weight of 288.21 g/mol, XLogP of 2.62, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,3,3,3-hexafluoropropan-2-yl butane-2-sulfonate is sourced from PubChem (CID 20811119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).