3-fluorocyclohexane-1-sulfinic acid

C6H11FO2S — CID 126689174

IUPAC3-fluorocyclohexane-1-sulfinic acid
SMILESO=S(O)C1CCCC(F)C1
InChIInChI=1S/C6H11FO2S/c7-5-2-1-3-6(4-5)10(8)9/h5-6H,1-4H2,(H,8,9)
InChIKeyNILIYRAJMVBHDC-UHFFFAOYSA-N
MW166.22 g/mol
LogP1.49
Rot. Bonds1

About 3-fluorocyclohexane-1-sulfinic acid

3-fluorocyclohexane-1-sulfinic acid (PubChem CID 126689174) has the molecular formula C6H11FO2S and a molecular weight of 166.22 g/mol. Its IUPAC name is 3-fluorocyclohexane-1-sulfinic acid.

Molecular Properties

Compound Name3-fluorocyclohexane-1-sulfinic acid
PubChem CID126689174
Molecular FormulaC6H11FO2S
Molecular Weight166.22 g/mol
Exact Mass166.05
IUPAC Name3-fluorocyclohexane-1-sulfinic acid
SMILESO=S(O)C1CCCC(F)C1
InChIInChI=1S/C6H11FO2S/c7-5-2-1-3-6(4-5)10(8)9/h5-6H,1-4H2,(H,8,9)
InChIKeyNILIYRAJMVBHDC-UHFFFAOYSA-N
XLogP1.49
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.22
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-fluorocyclohexane-1-sulfinic acid?
The IUPAC name of 3-fluorocyclohexane-1-sulfinic acid (CID 126689174) is 3-fluorocyclohexane-1-sulfinic acid.
What is the SMILES notation for 3-fluorocyclohexane-1-sulfinic acid?
The canonical SMILES for 3-fluorocyclohexane-1-sulfinic acid is O=S(O)C1CCCC(F)C1.
What is the InChIKey of 3-fluorocyclohexane-1-sulfinic acid?
The InChIKey is NILIYRAJMVBHDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11FO2S/c7-5-2-1-3-6(4-5)10(8)9/h5-6H,1-4H2,(H,8,9).
What are the key properties of 3-fluorocyclohexane-1-sulfinic acid?
3-fluorocyclohexane-1-sulfinic acid has a molecular weight of 166.22 g/mol, XLogP of 1.49, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluorocyclohexane-1-sulfinic acid is sourced from PubChem (CID 126689174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).