1,1,2-trifluoro-4-methoxybutane-1-sulfonate

C5H8F3O4S- — CID 58100672

IUPAC1,1,2-trifluoro-4-methoxybutane-1-sulfonate
SMILESCOCCC(F)C(F)(F)S(=O)(=O)[O-]
InChIInChI=1S/C5H9F3O4S/c1-12-3-2-4(6)5(7,8)13(9,10)11/h4H,2-3H2,1H3,(H,9,10,11)/p-1
InChIKeyXRJHEXWNVJQPEH-UHFFFAOYSA-M
MW221.18 g/mol
LogP0.50
Rot. Bonds5

About 1,1,2-trifluoro-4-methoxybutane-1-sulfonate

1,1,2-trifluoro-4-methoxybutane-1-sulfonate (PubChem CID 58100672) has the molecular formula C5H8F3O4S- and a molecular weight of 221.18 g/mol. Its IUPAC name is 1,1,2-trifluoro-4-methoxybutane-1-sulfonate.

Molecular Properties

Compound Name1,1,2-trifluoro-4-methoxybutane-1-sulfonate
PubChem CID58100672
Molecular FormulaC5H8F3O4S-
Molecular Weight221.18 g/mol
Exact Mass221.01
IUPAC Name1,1,2-trifluoro-4-methoxybutane-1-sulfonate
SMILESCOCCC(F)C(F)(F)S(=O)(=O)[O-]
InChIInChI=1S/C5H9F3O4S/c1-12-3-2-4(6)5(7,8)13(9,10)11/h4H,2-3H2,1H3,(H,9,10,11)/p-1
InChIKeyXRJHEXWNVJQPEH-UHFFFAOYSA-M
XLogP0.50
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.18
LogP ≤ 50.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Butyl Trifluoromethanesulfonate
CID 10921660
n-Butyl fluorosulfonyldifluorothioacetate
CID 129808790
Ethyl 1,1-difluoroethanesulfonate
CID 134881824
Butyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 18995446
Butyl 2,2,2-trifluoroethane-1-sulfonate
CID 21340313
4-Methoxybutyl trifluoromethanesulfonate
CID 54401540
2-Tert-butylsulfonyloxy-1,1-difluoroethanesulfonate
CID 57676846
1,1-Difluoro-4-methoxybutane-1-sulfonate
CID 58100642
1,1-Difluoro-4-methoxybutane-1-sulfonic acid
CID 58100643
1,1-Difluoro-5-methoxypentane-1-sulfonate
CID 58100651
1,1-Difluoro-5-methoxypentane-1-sulfonic acid
CID 58100652
1,1-Difluoro-2-methoxyethanesulfonate
CID 58100665

Frequently Asked Questions

What is the IUPAC name of 1,1,2-trifluoro-4-methoxybutane-1-sulfonate?
The IUPAC name of 1,1,2-trifluoro-4-methoxybutane-1-sulfonate (CID 58100672) is 1,1,2-trifluoro-4-methoxybutane-1-sulfonate.
What is the SMILES notation for 1,1,2-trifluoro-4-methoxybutane-1-sulfonate?
The canonical SMILES for 1,1,2-trifluoro-4-methoxybutane-1-sulfonate is COCCC(F)C(F)(F)S(=O)(=O)[O-].
What is the InChIKey of 1,1,2-trifluoro-4-methoxybutane-1-sulfonate?
The InChIKey is XRJHEXWNVJQPEH-UHFFFAOYSA-M. The full InChI is InChI=1S/C5H9F3O4S/c1-12-3-2-4(6)5(7,8)13(9,10)11/h4H,2-3H2,1H3,(H,9,10,11)/p-1.
What are the key properties of 1,1,2-trifluoro-4-methoxybutane-1-sulfonate?
1,1,2-trifluoro-4-methoxybutane-1-sulfonate has a molecular weight of 221.18 g/mol, XLogP of 0.50, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2-trifluoro-4-methoxybutane-1-sulfonate is sourced from PubChem (CID 58100672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).