4-amino-2,3,3-trifluorobutane-2-sulfinic acid

C4H8F3NO2S — CID 162604029

IUPAC4-amino-2,3,3-trifluorobutane-2-sulfinic acid
SMILESCC(F)(S(=O)O)C(F)(F)CN
InChIInChI=1S/C4H8F3NO2S/c1-3(5,11(9)10)4(6,7)2-8/h2,8H2,1H3,(H,9,10)
InChIKeyXLRKZJYHBXHIHZ-UHFFFAOYSA-N
MW191.17 g/mol
LogP0.49
Rot. Bonds3

About 4-amino-2,3,3-trifluorobutane-2-sulfinic acid

4-amino-2,3,3-trifluorobutane-2-sulfinic acid (PubChem CID 162604029) has the molecular formula C4H8F3NO2S and a molecular weight of 191.17 g/mol. Its IUPAC name is 4-amino-2,3,3-trifluorobutane-2-sulfinic acid.

Molecular Properties

Compound Name4-amino-2,3,3-trifluorobutane-2-sulfinic acid
PubChem CID162604029
Molecular FormulaC4H8F3NO2S
Molecular Weight191.17 g/mol
Exact Mass191.02
IUPAC Name4-amino-2,3,3-trifluorobutane-2-sulfinic acid
SMILESCC(F)(S(=O)O)C(F)(F)CN
InChIInChI=1S/C4H8F3NO2S/c1-3(5,11(9)10)4(6,7)2-8/h2,8H2,1H3,(H,9,10)
InChIKeyXLRKZJYHBXHIHZ-UHFFFAOYSA-N
XLogP0.49
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.17
LogP ≤ 50.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 4-amino-2,3,3-trifluorobutane-2-sulfinic acid?
The IUPAC name of 4-amino-2,3,3-trifluorobutane-2-sulfinic acid (CID 162604029) is 4-amino-2,3,3-trifluorobutane-2-sulfinic acid.
What is the SMILES notation for 4-amino-2,3,3-trifluorobutane-2-sulfinic acid?
The canonical SMILES for 4-amino-2,3,3-trifluorobutane-2-sulfinic acid is CC(F)(S(=O)O)C(F)(F)CN.
What is the InChIKey of 4-amino-2,3,3-trifluorobutane-2-sulfinic acid?
The InChIKey is XLRKZJYHBXHIHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8F3NO2S/c1-3(5,11(9)10)4(6,7)2-8/h2,8H2,1H3,(H,9,10).
What are the key properties of 4-amino-2,3,3-trifluorobutane-2-sulfinic acid?
4-amino-2,3,3-trifluorobutane-2-sulfinic acid has a molecular weight of 191.17 g/mol, XLogP of 0.49, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2,3,3-trifluorobutane-2-sulfinic acid is sourced from PubChem (CID 162604029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).