1,1-difluoro-5-hydroxypentane-1-sulfinate

C5H9F2O3S- — CID 58036980

IUPAC1,1-difluoro-5-hydroxypentane-1-sulfinate
SMILESO=S([O-])C(F)(F)CCCCO
InChIInChI=1S/C5H10F2O3S/c6-5(7,11(9)10)3-1-2-4-8/h8H,1-4H2,(H,9,10)/p-1
InChIKeyFKZQOSAKPSGKOA-UHFFFAOYSA-M
MW187.19 g/mol
LogP0.62
Rot. Bonds5

About 1,1-difluoro-5-hydroxypentane-1-sulfinate

1,1-difluoro-5-hydroxypentane-1-sulfinate (PubChem CID 58036980) has the molecular formula C5H9F2O3S- and a molecular weight of 187.19 g/mol. Its IUPAC name is 1,1-difluoro-5-hydroxypentane-1-sulfinate.

Molecular Properties

Compound Name1,1-difluoro-5-hydroxypentane-1-sulfinate
PubChem CID58036980
Molecular FormulaC5H9F2O3S-
Molecular Weight187.19 g/mol
Exact Mass187.02
IUPAC Name1,1-difluoro-5-hydroxypentane-1-sulfinate
SMILESO=S([O-])C(F)(F)CCCCO
InChIInChI=1S/C5H10F2O3S/c6-5(7,11(9)10)3-1-2-4-8/h8H,1-4H2,(H,9,10)/p-1
InChIKeyFKZQOSAKPSGKOA-UHFFFAOYSA-M
XLogP0.62
TPSA60.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.19
LogP ≤ 50.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-5-hydroxypentane-1-sulfinate?
The IUPAC name of 1,1-difluoro-5-hydroxypentane-1-sulfinate (CID 58036980) is 1,1-difluoro-5-hydroxypentane-1-sulfinate.
What is the SMILES notation for 1,1-difluoro-5-hydroxypentane-1-sulfinate?
The canonical SMILES for 1,1-difluoro-5-hydroxypentane-1-sulfinate is O=S([O-])C(F)(F)CCCCO.
What is the InChIKey of 1,1-difluoro-5-hydroxypentane-1-sulfinate?
The InChIKey is FKZQOSAKPSGKOA-UHFFFAOYSA-M. The full InChI is InChI=1S/C5H10F2O3S/c6-5(7,11(9)10)3-1-2-4-8/h8H,1-4H2,(H,9,10)/p-1.
What are the key properties of 1,1-difluoro-5-hydroxypentane-1-sulfinate?
1,1-difluoro-5-hydroxypentane-1-sulfinate has a molecular weight of 187.19 g/mol, XLogP of 0.62, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-5-hydroxypentane-1-sulfinate is sourced from PubChem (CID 58036980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).