1,1,2-trifluorobutane-1-sulfonate

C4H6F3O3S- — CID 58422510

IUPAC1,1,2-trifluorobutane-1-sulfonate
SMILESCCC(F)C(F)(F)S(=O)(=O)[O-]
InChIInChI=1S/C4H7F3O3S/c1-2-3(5)4(6,7)11(8,9)10/h3H,2H2,1H3,(H,8,9,10)/p-1
InChIKeyMLUPFLRYNFPDBO-UHFFFAOYSA-M
MW191.15 g/mol
LogP0.87
Rot. Bonds3

About 1,1,2-trifluorobutane-1-sulfonate

1,1,2-trifluorobutane-1-sulfonate (PubChem CID 58422510) has the molecular formula C4H6F3O3S- and a molecular weight of 191.15 g/mol. Its IUPAC name is 1,1,2-trifluorobutane-1-sulfonate.

Molecular Properties

Compound Name1,1,2-trifluorobutane-1-sulfonate
PubChem CID58422510
Molecular FormulaC4H6F3O3S-
Molecular Weight191.15 g/mol
Exact Mass191.00
IUPAC Name1,1,2-trifluorobutane-1-sulfonate
SMILESCCC(F)C(F)(F)S(=O)(=O)[O-]
InChIInChI=1S/C4H7F3O3S/c1-2-3(5)4(6,7)11(8,9)10/h3H,2H2,1H3,(H,8,9,10)/p-1
InChIKeyMLUPFLRYNFPDBO-UHFFFAOYSA-M
XLogP0.87
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.15
LogP ≤ 50.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3,3-Difluorobutane-1-sulfonyl chloride
CID 84664403
2,2-Difluorobutane-1-sulfonyl chloride
CID 105446602
Dimethyl(thiomethyl)sulfonium triflate
CID 129800853
1,1,2,2,3,3,4,4-Octafluorobutane-1-sulfonate
CID 178529849
Ethylzinc nonaflate
CID 164886011
Trifluoromethyl 2-methylpropane-2-sulfonate
CID 14681965
1,1,2-Trifluorobutane-1-sulfonic acid
CID 17817337
1,1,2,2-Tetrafluorobutane-1-sulfonate
CID 20734473
1,1,2,2-Tetrafluorobutane-1-sulfonic acid
CID 20734474
1,1-Difluoropropane-1-sulfonic acid
CID 21946927
1,1-Difluorobutane-1-sulfonic acid
CID 21946970
1,1,2-Trifluoropropane-1-sulfonic acid
CID 21964998

Frequently Asked Questions

What is the IUPAC name of 1,1,2-trifluorobutane-1-sulfonate?
The IUPAC name of 1,1,2-trifluorobutane-1-sulfonate (CID 58422510) is 1,1,2-trifluorobutane-1-sulfonate.
What is the SMILES notation for 1,1,2-trifluorobutane-1-sulfonate?
The canonical SMILES for 1,1,2-trifluorobutane-1-sulfonate is CCC(F)C(F)(F)S(=O)(=O)[O-].
What is the InChIKey of 1,1,2-trifluorobutane-1-sulfonate?
The InChIKey is MLUPFLRYNFPDBO-UHFFFAOYSA-M. The full InChI is InChI=1S/C4H7F3O3S/c1-2-3(5)4(6,7)11(8,9)10/h3H,2H2,1H3,(H,8,9,10)/p-1.
What are the key properties of 1,1,2-trifluorobutane-1-sulfonate?
1,1,2-trifluorobutane-1-sulfonate has a molecular weight of 191.15 g/mol, XLogP of 0.87, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2-trifluorobutane-1-sulfonate is sourced from PubChem (CID 58422510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).