1,1,2,2-tetrafluoro-4-(2-methylprop-2-enoyloxy)butane-1-sulfinic acid

C8H10F4O4S — CID 86639890

IUPAC1,1,2,2-tetrafluoro-4-(2-methylprop-2-enoyloxy)butane-1-sulfinic acid
SMILESC=C(C)C(=O)OCCC(F)(F)C(F)(F)S(=O)O
InChIInChI=1S/C8H10F4O4S/c1-5(2)6(13)16-4-3-7(9,10)8(11,12)17(14)15/h1,3-4H2,2H3,(H,14,15)
InChIKeyUXKHIEONTRSPJS-UHFFFAOYSA-N
MW278.22 g/mol
LogP1.95
Rot. Bonds6

About 1,1,2,2-tetrafluoro-4-(2-methylprop-2-enoyloxy)butane-1-sulfinic acid

1,1,2,2-tetrafluoro-4-(2-methylprop-2-enoyloxy)butane-1-sulfinic acid (PubChem CID 86639890) has the molecular formula C8H10F4O4S and a molecular weight of 278.22 g/mol. Its IUPAC name is 1,1,2,2-tetrafluoro-4-(2-methylprop-2-enoyloxy)butane-1-sulfinic acid.

Molecular Properties

Compound Name1,1,2,2-tetrafluoro-4-(2-methylprop-2-enoyloxy)butane-1-sulfinic acid
PubChem CID86639890
Molecular FormulaC8H10F4O4S
Molecular Weight278.22 g/mol
Exact Mass278.02
IUPAC Name1,1,2,2-tetrafluoro-4-(2-methylprop-2-enoyloxy)butane-1-sulfinic acid
SMILESC=C(C)C(=O)OCCC(F)(F)C(F)(F)S(=O)O
InChIInChI=1S/C8H10F4O4S/c1-5(2)6(13)16-4-3-7(9,10)8(11,12)17(14)15/h1,3-4H2,2H3,(H,14,15)
InChIKeyUXKHIEONTRSPJS-UHFFFAOYSA-N
XLogP1.95
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.22
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Related Compounds

1,1,2,2-tetrafluoro-4-(2-methylprop-2-enoyloxy)butane-1-sulfonic acid
CID 58079068
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-octadecafluoroundecyl 2-methylprop-2-enoate
CID 54159363
[3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,12,12,12-icosafluoro-11-(trifluoromethyl)dodecyl] 2-methylprop-2-enoate
CID 2776206
3,3,4,4,5,5,6,6,7,7,8,8,9,9,11,11,12,12,12-nonadecafluorododecyl 2-methylprop-2-enoate
CID 122657841
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl 2-methylprop-2-enoate;methyl 2-methylprop-2-enoate
CID 170852384
[3,4,4,5,5,5-hexafluoro-3-(trifluoromethyl)pentyl] 2-methylprop-2-enoate
CID 135351657
[3,3,4,4,5,6,6,6-octafluoro-5-(trifluoromethylsulfonyl)hexyl] 2-methylprop-2-enoate
CID 122423662
[3-hydroxy-3-methyl-5-(2-methylprop-2-enoyloxy)pentyl] 2-methylprop-2-enoate
CID 122518361
[1,1,2,2-tetrafluoro-5-(2-methylprop-2-enoyloxy)pentyl] sulfite
CID 59524685
3-sulfonylpropyl 2-methylprop-2-enoate
CID 18466429
2-[(3,3,4,4-tetrafluoro-4-sulfanylbutoxy)carbonylamino]ethyl 2-methylprop-2-enoate
CID 89309082
2-(3,3,3-trifluoropropoxy)ethyl 2-methylprop-2-enoate
CID 121324189

Frequently Asked Questions

What is the IUPAC name of 1,1,2,2-tetrafluoro-4-(2-methylprop-2-enoyloxy)butane-1-sulfinic acid?
The IUPAC name of 1,1,2,2-tetrafluoro-4-(2-methylprop-2-enoyloxy)butane-1-sulfinic acid (CID 86639890) is 1,1,2,2-tetrafluoro-4-(2-methylprop-2-enoyloxy)butane-1-sulfinic acid.
What is the SMILES notation for 1,1,2,2-tetrafluoro-4-(2-methylprop-2-enoyloxy)butane-1-sulfinic acid?
The canonical SMILES for 1,1,2,2-tetrafluoro-4-(2-methylprop-2-enoyloxy)butane-1-sulfinic acid is C=C(C)C(=O)OCCC(F)(F)C(F)(F)S(=O)O.
What is the InChIKey of 1,1,2,2-tetrafluoro-4-(2-methylprop-2-enoyloxy)butane-1-sulfinic acid?
The InChIKey is UXKHIEONTRSPJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10F4O4S/c1-5(2)6(13)16-4-3-7(9,10)8(11,12)17(14)15/h1,3-4H2,2H3,(H,14,15).
What are the key properties of 1,1,2,2-tetrafluoro-4-(2-methylprop-2-enoyloxy)butane-1-sulfinic acid?
1,1,2,2-tetrafluoro-4-(2-methylprop-2-enoyloxy)butane-1-sulfinic acid has a molecular weight of 278.22 g/mol, XLogP of 1.95, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2-tetrafluoro-4-(2-methylprop-2-enoyloxy)butane-1-sulfinic acid is sourced from PubChem (CID 86639890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).