1-fluorocyclobut-2-ene-1-sulfinic acid

C4H5FO2S — CID 174797181

IUPAC1-fluorocyclobut-2-ene-1-sulfinic acid
SMILESO=S(O)C1(F)C=CC1
InChIInChI=1S/C4H5FO2S/c5-4(8(6)7)2-1-3-4/h1-2H,3H2,(H,6,7)
InChIKeyIVSIGEAITXRDLN-UHFFFAOYSA-N
MW136.15 g/mol
LogP0.83
Rot. Bonds1

About 1-fluorocyclobut-2-ene-1-sulfinic acid

1-fluorocyclobut-2-ene-1-sulfinic acid (PubChem CID 174797181) has the molecular formula C4H5FO2S and a molecular weight of 136.15 g/mol. Its IUPAC name is 1-fluorocyclobut-2-ene-1-sulfinic acid.

Molecular Properties

Compound Name1-fluorocyclobut-2-ene-1-sulfinic acid
PubChem CID174797181
Molecular FormulaC4H5FO2S
Molecular Weight136.15 g/mol
Exact Mass136.00
IUPAC Name1-fluorocyclobut-2-ene-1-sulfinic acid
SMILESO=S(O)C1(F)C=CC1
InChIInChI=1S/C4H5FO2S/c5-4(8(6)7)2-1-3-4/h1-2H,3H2,(H,6,7)
InChIKeyIVSIGEAITXRDLN-UHFFFAOYSA-N
XLogP0.83
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500136.15
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1,6,6-trifluoro-5-phenylcyclohex-3-ene-1-sulfinic acid
CID 24785404
2,2,6,6-tetrafluorocyclohex-3-ene-1-carboxylic acid
CID 151372001
(1R,5R)-bicyclo[3.1.0]hex-2-ene-1,5-dicarboxylic acid
CID 131186543
8-fluoropentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene-1-sulfinic acid
CID 177465953
sodium;hydride;1-(trifluoromethyl)cyclopropane-1-sulfinic acid
CID 174960077
cyclopent-3-ene-1-sulfinic acid
CID 118658589
4,4-dimethylcyclohexa-1,5-diene-1-sulfinic acid
CID 147294365
1,5,5-tris(trifluoromethyl)cyclopent-2-en-1-ol
CID 21062412
1-(1-carboxycyclobut-2-ene-1-carbonyl)oxycarbonylcyclobut-2-ene-1-carboxylic acid
CID 87233983
1-[(1R)-1,2,2-trimethylcyclopent-3-en-1-yl]ethanone;1-[(1S)-1,2,2-trimethylcyclopent-3-en-1-yl]ethanone
CID 158515007
1,5-dimethylcyclohexa-2,4-diene-1-sulfinic acid
CID 163846688
1-(2-methylphenyl)sulfonyloxycyclohexa-2,4-diene-1-sulfinic acid
CID 88522934

Frequently Asked Questions

What is the IUPAC name of 1-fluorocyclobut-2-ene-1-sulfinic acid?
The IUPAC name of 1-fluorocyclobut-2-ene-1-sulfinic acid (CID 174797181) is 1-fluorocyclobut-2-ene-1-sulfinic acid.
What is the SMILES notation for 1-fluorocyclobut-2-ene-1-sulfinic acid?
The canonical SMILES for 1-fluorocyclobut-2-ene-1-sulfinic acid is O=S(O)C1(F)C=CC1.
What is the InChIKey of 1-fluorocyclobut-2-ene-1-sulfinic acid?
The InChIKey is IVSIGEAITXRDLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5FO2S/c5-4(8(6)7)2-1-3-4/h1-2H,3H2,(H,6,7).
What are the key properties of 1-fluorocyclobut-2-ene-1-sulfinic acid?
1-fluorocyclobut-2-ene-1-sulfinic acid has a molecular weight of 136.15 g/mol, XLogP of 0.83, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluorocyclobut-2-ene-1-sulfinic acid is sourced from PubChem (CID 174797181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).