2,4,5-trifluorocyclohexane-1-sulfinic acid

C6H9F3O2S — CID 146493402

IUPAC2,4,5-trifluorocyclohexane-1-sulfinic acid
SMILESO=S(O)C1CC(F)C(F)CC1F
InChIInChI=1S/C6H9F3O2S/c7-3-1-5(9)6(12(10)11)2-4(3)8/h3-6H,1-2H2,(H,10,11)
InChIKeyMBSAPSAPMRURMP-UHFFFAOYSA-N
MW202.20 g/mol
LogP1.38
Rot. Bonds1

About 2,4,5-trifluorocyclohexane-1-sulfinic acid

2,4,5-trifluorocyclohexane-1-sulfinic acid (PubChem CID 146493402) has the molecular formula C6H9F3O2S and a molecular weight of 202.20 g/mol. Its IUPAC name is 2,4,5-trifluorocyclohexane-1-sulfinic acid.

Molecular Properties

Compound Name2,4,5-trifluorocyclohexane-1-sulfinic acid
PubChem CID146493402
Molecular FormulaC6H9F3O2S
Molecular Weight202.20 g/mol
Exact Mass202.03
IUPAC Name2,4,5-trifluorocyclohexane-1-sulfinic acid
SMILESO=S(O)C1CC(F)C(F)CC1F
InChIInChI=1S/C6H9F3O2S/c7-3-1-5(9)6(12(10)11)2-4(3)8/h3-6H,1-2H2,(H,10,11)
InChIKeyMBSAPSAPMRURMP-UHFFFAOYSA-N
XLogP1.38
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.20
LogP ≤ 51.38
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 2,4,5-trifluorocyclohexane-1-sulfinic acid?
The IUPAC name of 2,4,5-trifluorocyclohexane-1-sulfinic acid (CID 146493402) is 2,4,5-trifluorocyclohexane-1-sulfinic acid.
What is the SMILES notation for 2,4,5-trifluorocyclohexane-1-sulfinic acid?
The canonical SMILES for 2,4,5-trifluorocyclohexane-1-sulfinic acid is O=S(O)C1CC(F)C(F)CC1F.
What is the InChIKey of 2,4,5-trifluorocyclohexane-1-sulfinic acid?
The InChIKey is MBSAPSAPMRURMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9F3O2S/c7-3-1-5(9)6(12(10)11)2-4(3)8/h3-6H,1-2H2,(H,10,11).
What are the key properties of 2,4,5-trifluorocyclohexane-1-sulfinic acid?
2,4,5-trifluorocyclohexane-1-sulfinic acid has a molecular weight of 202.20 g/mol, XLogP of 1.38, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,5-trifluorocyclohexane-1-sulfinic acid is sourced from PubChem (CID 146493402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).