1,1,1,2-tetrafluoro-3,3-dimethylbutane-2-sulfonic acid

C6H10F4O3S — CID 87155530

IUPAC1,1,1,2-tetrafluoro-3,3-dimethylbutane-2-sulfonic acid
SMILESCC(C)(C)C(F)(C(F)(F)F)S(=O)(=O)O
InChIInChI=1S/C6H10F4O3S/c1-4(2,3)5(7,6(8,9)10)14(11,12)13/h1-3H3,(H,11,12,13)
InChIKeyHORNDVTWVHIOIT-UHFFFAOYSA-N
MW238.20 g/mol
LogP2.15
Rot. Bonds1

About 1,1,1,2-tetrafluoro-3,3-dimethylbutane-2-sulfonic acid

1,1,1,2-tetrafluoro-3,3-dimethylbutane-2-sulfonic acid (PubChem CID 87155530) has the molecular formula C6H10F4O3S and a molecular weight of 238.20 g/mol. Its IUPAC name is 1,1,1,2-tetrafluoro-3,3-dimethylbutane-2-sulfonic acid.

Molecular Properties

Compound Name1,1,1,2-tetrafluoro-3,3-dimethylbutane-2-sulfonic acid
PubChem CID87155530
Molecular FormulaC6H10F4O3S
Molecular Weight238.20 g/mol
Exact Mass238.03
IUPAC Name1,1,1,2-tetrafluoro-3,3-dimethylbutane-2-sulfonic acid
SMILESCC(C)(C)C(F)(C(F)(F)F)S(=O)(=O)O
InChIInChI=1S/C6H10F4O3S/c1-4(2,3)5(7,6(8,9)10)14(11,12)13/h1-3H3,(H,11,12,13)
InChIKeyHORNDVTWVHIOIT-UHFFFAOYSA-N
XLogP2.15
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.20
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,1,1,2-tetrafluoro-3,3-dimethylbutane-2-sulfonic acid?
The IUPAC name of 1,1,1,2-tetrafluoro-3,3-dimethylbutane-2-sulfonic acid (CID 87155530) is 1,1,1,2-tetrafluoro-3,3-dimethylbutane-2-sulfonic acid.
What is the SMILES notation for 1,1,1,2-tetrafluoro-3,3-dimethylbutane-2-sulfonic acid?
The canonical SMILES for 1,1,1,2-tetrafluoro-3,3-dimethylbutane-2-sulfonic acid is CC(C)(C)C(F)(C(F)(F)F)S(=O)(=O)O.
What is the InChIKey of 1,1,1,2-tetrafluoro-3,3-dimethylbutane-2-sulfonic acid?
The InChIKey is HORNDVTWVHIOIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10F4O3S/c1-4(2,3)5(7,6(8,9)10)14(11,12)13/h1-3H3,(H,11,12,13).
What are the key properties of 1,1,1,2-tetrafluoro-3,3-dimethylbutane-2-sulfonic acid?
1,1,1,2-tetrafluoro-3,3-dimethylbutane-2-sulfonic acid has a molecular weight of 238.20 g/mol, XLogP of 2.15, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,2-tetrafluoro-3,3-dimethylbutane-2-sulfonic acid is sourced from PubChem (CID 87155530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).