4-(1,2,2-trifluoroethenoxy)butane-1-sulfonic acid

C6H9F3O4S — CID 175028087

IUPAC4-(1,2,2-trifluoroethenoxy)butane-1-sulfonic acid
SMILESO=S(=O)(O)CCCCOC(F)=C(F)F
InChIInChI=1S/C6H9F3O4S/c7-5(8)6(9)13-3-1-2-4-14(10,11)12/h1-4H2,(H,10,11,12)
InChIKeyIMSZMIPBBGMRGN-UHFFFAOYSA-N
MW234.19 g/mol
LogP1.71
Rot. Bonds6

About 4-(1,2,2-trifluoroethenoxy)butane-1-sulfonic acid

4-(1,2,2-trifluoroethenoxy)butane-1-sulfonic acid (PubChem CID 175028087) has the molecular formula C6H9F3O4S and a molecular weight of 234.19 g/mol. Its IUPAC name is 4-(1,2,2-trifluoroethenoxy)butane-1-sulfonic acid.

Molecular Properties

Compound Name4-(1,2,2-trifluoroethenoxy)butane-1-sulfonic acid
PubChem CID175028087
Molecular FormulaC6H9F3O4S
Molecular Weight234.19 g/mol
Exact Mass234.02
IUPAC Name4-(1,2,2-trifluoroethenoxy)butane-1-sulfonic acid
SMILESO=S(=O)(O)CCCCOC(F)=C(F)F
InChIInChI=1S/C6H9F3O4S/c7-5(8)6(9)13-3-1-2-4-14(10,11)12/h1-4H2,(H,10,11,12)
InChIKeyIMSZMIPBBGMRGN-UHFFFAOYSA-N
XLogP1.71
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.19
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

sodium;hydride;10-(trifluoromethoxy)decane-1-sulfonic acid
CID 173066586
4-prop-2-enoyloxybutane-1-sulfonic acid
CID 19833800
octane-1,8-disulfonic acid
CID 18172926
3-(trifluoromethoxy)propane-1-sulfonic acid
CID 152623233
5-prop-2-enoyloxypentane-1-sulfonic acid
CID 87566091
CID 172853862
CID 172853862
CID 172860627
CID 172860627
butane-1,4-disulfonic acid;ethene
CID 173210763
pentane-1,5-disulfonic acid;hydrate
CID 133062445
CID 172857551
CID 172857551
difluoromethane;sulfuryl difluoride;1,1,2-trifluoro-2-(fluoromethoxy)ethene
CID 159307063
3-[(Z)-4-oxo-4-(3-sulfopropoxy)but-2-enoyl]oxypropane-1-sulfonic acid
CID 87428104

Frequently Asked Questions

What is the IUPAC name of 4-(1,2,2-trifluoroethenoxy)butane-1-sulfonic acid?
The IUPAC name of 4-(1,2,2-trifluoroethenoxy)butane-1-sulfonic acid (CID 175028087) is 4-(1,2,2-trifluoroethenoxy)butane-1-sulfonic acid.
What is the SMILES notation for 4-(1,2,2-trifluoroethenoxy)butane-1-sulfonic acid?
The canonical SMILES for 4-(1,2,2-trifluoroethenoxy)butane-1-sulfonic acid is O=S(=O)(O)CCCCOC(F)=C(F)F.
What is the InChIKey of 4-(1,2,2-trifluoroethenoxy)butane-1-sulfonic acid?
The InChIKey is IMSZMIPBBGMRGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9F3O4S/c7-5(8)6(9)13-3-1-2-4-14(10,11)12/h1-4H2,(H,10,11,12).
What are the key properties of 4-(1,2,2-trifluoroethenoxy)butane-1-sulfonic acid?
4-(1,2,2-trifluoroethenoxy)butane-1-sulfonic acid has a molecular weight of 234.19 g/mol, XLogP of 1.71, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,2,2-trifluoroethenoxy)butane-1-sulfonic acid is sourced from PubChem (CID 175028087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).