1,1,3,4-tetrafluoro-4-hydroxybutane-2-sulfinic acid

C4H6F4O3S — CID 174730302

IUPAC1,1,3,4-tetrafluoro-4-hydroxybutane-2-sulfinic acid
SMILESO=S(O)C(C(F)F)C(F)C(O)F
InChIInChI=1S/C4H6F4O3S/c5-1(4(8)9)2(3(6)7)12(10)11/h1-4,9H,(H,10,11)
InChIKeyBXDWMHVOLTUXJQ-UHFFFAOYSA-N
MW210.15 g/mol
LogP0.47
Rot. Bonds4

About 1,1,3,4-tetrafluoro-4-hydroxybutane-2-sulfinic acid

1,1,3,4-tetrafluoro-4-hydroxybutane-2-sulfinic acid (PubChem CID 174730302) has the molecular formula C4H6F4O3S and a molecular weight of 210.15 g/mol. Its IUPAC name is 1,1,3,4-tetrafluoro-4-hydroxybutane-2-sulfinic acid.

Molecular Properties

Compound Name1,1,3,4-tetrafluoro-4-hydroxybutane-2-sulfinic acid
PubChem CID174730302
Molecular FormulaC4H6F4O3S
Molecular Weight210.15 g/mol
Exact Mass210.00
IUPAC Name1,1,3,4-tetrafluoro-4-hydroxybutane-2-sulfinic acid
SMILESO=S(O)C(C(F)F)C(F)C(O)F
InChIInChI=1S/C4H6F4O3S/c5-1(4(8)9)2(3(6)7)12(10)11/h1-4,9H,(H,10,11)
InChIKeyBXDWMHVOLTUXJQ-UHFFFAOYSA-N
XLogP0.47
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.15
LogP ≤ 50.47
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 1,1,3,4-tetrafluoro-4-hydroxybutane-2-sulfinic acid?
The IUPAC name of 1,1,3,4-tetrafluoro-4-hydroxybutane-2-sulfinic acid (CID 174730302) is 1,1,3,4-tetrafluoro-4-hydroxybutane-2-sulfinic acid.
What is the SMILES notation for 1,1,3,4-tetrafluoro-4-hydroxybutane-2-sulfinic acid?
The canonical SMILES for 1,1,3,4-tetrafluoro-4-hydroxybutane-2-sulfinic acid is O=S(O)C(C(F)F)C(F)C(O)F.
What is the InChIKey of 1,1,3,4-tetrafluoro-4-hydroxybutane-2-sulfinic acid?
The InChIKey is BXDWMHVOLTUXJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6F4O3S/c5-1(4(8)9)2(3(6)7)12(10)11/h1-4,9H,(H,10,11).
What are the key properties of 1,1,3,4-tetrafluoro-4-hydroxybutane-2-sulfinic acid?
1,1,3,4-tetrafluoro-4-hydroxybutane-2-sulfinic acid has a molecular weight of 210.15 g/mol, XLogP of 0.47, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,3,4-tetrafluoro-4-hydroxybutane-2-sulfinic acid is sourced from PubChem (CID 174730302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).