4,4,4-trifluorobutane-1-sulfinic acid

C4H7F3O2S — CID 57210856

IUPAC4,4,4-trifluorobutane-1-sulfinic acid
SMILESO=S(O)CCCC(F)(F)F
InChIInChI=1S/C4H7F3O2S/c5-4(6,7)2-1-3-10(8)9/h1-3H2,(H,8,9)
InChIKeyHLYXOHOLIUKLQP-UHFFFAOYSA-N
MW176.16 g/mol
LogP1.55
Rot. Bonds3

About 4,4,4-trifluorobutane-1-sulfinic acid

4,4,4-trifluorobutane-1-sulfinic acid (PubChem CID 57210856) has the molecular formula C4H7F3O2S and a molecular weight of 176.16 g/mol. Its IUPAC name is 4,4,4-trifluorobutane-1-sulfinic acid.

Molecular Properties

Compound Name4,4,4-trifluorobutane-1-sulfinic acid
PubChem CID57210856
Molecular FormulaC4H7F3O2S
Molecular Weight176.16 g/mol
Exact Mass176.01
IUPAC Name4,4,4-trifluorobutane-1-sulfinic acid
SMILESO=S(O)CCCC(F)(F)F
InChIInChI=1S/C4H7F3O2S/c5-4(6,7)2-1-3-10(8)9/h1-3H2,(H,8,9)
InChIKeyHLYXOHOLIUKLQP-UHFFFAOYSA-N
XLogP1.55
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.16
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 4,4,4-trifluorobutane-1-sulfinic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluorobutane-1-sulfinic acid?
The IUPAC name of 4,4,4-trifluorobutane-1-sulfinic acid (CID 57210856) is 4,4,4-trifluorobutane-1-sulfinic acid.
What is the SMILES notation for 4,4,4-trifluorobutane-1-sulfinic acid?
The canonical SMILES for 4,4,4-trifluorobutane-1-sulfinic acid is O=S(O)CCCC(F)(F)F.
What is the InChIKey of 4,4,4-trifluorobutane-1-sulfinic acid?
The InChIKey is HLYXOHOLIUKLQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H7F3O2S/c5-4(6,7)2-1-3-10(8)9/h1-3H2,(H,8,9).
What are the key properties of 4,4,4-trifluorobutane-1-sulfinic acid?
4,4,4-trifluorobutane-1-sulfinic acid has a molecular weight of 176.16 g/mol, XLogP of 1.55, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluorobutane-1-sulfinic acid is sourced from PubChem (CID 57210856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).