1,1-difluoro-3-hydroxypropane-1-sulfonate

C3H5F2O4S- — CID 58036978

IUPAC1,1-difluoro-3-hydroxypropane-1-sulfonate
SMILESO=S(=O)([O-])C(F)(F)CCO
InChIInChI=1S/C3H6F2O4S/c4-3(5,1-2-6)10(7,8)9/h6H,1-2H2,(H,7,8,9)/p-1
InChIKeyGMMCISFCZLGACZ-UHFFFAOYSA-M
MW175.13 g/mol
LogP-0.49
Rot. Bonds3

About 1,1-difluoro-3-hydroxypropane-1-sulfonate

1,1-difluoro-3-hydroxypropane-1-sulfonate (PubChem CID 58036978) has the molecular formula C3H5F2O4S- and a molecular weight of 175.13 g/mol. Its IUPAC name is 1,1-difluoro-3-hydroxypropane-1-sulfonate.

Molecular Properties

Compound Name1,1-difluoro-3-hydroxypropane-1-sulfonate
PubChem CID58036978
Molecular FormulaC3H5F2O4S-
Molecular Weight175.13 g/mol
Exact Mass174.99
IUPAC Name1,1-difluoro-3-hydroxypropane-1-sulfonate
SMILESO=S(=O)([O-])C(F)(F)CCO
InChIInChI=1S/C3H6F2O4S/c4-3(5,1-2-6)10(7,8)9/h6H,1-2H2,(H,7,8,9)/p-1
InChIKeyGMMCISFCZLGACZ-UHFFFAOYSA-M
XLogP-0.49
TPSA77.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.13
LogP ≤ 5-0.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-3-hydroxypropane-1-sulfonate?
The IUPAC name of 1,1-difluoro-3-hydroxypropane-1-sulfonate (CID 58036978) is 1,1-difluoro-3-hydroxypropane-1-sulfonate.
What is the SMILES notation for 1,1-difluoro-3-hydroxypropane-1-sulfonate?
The canonical SMILES for 1,1-difluoro-3-hydroxypropane-1-sulfonate is O=S(=O)([O-])C(F)(F)CCO.
What is the InChIKey of 1,1-difluoro-3-hydroxypropane-1-sulfonate?
The InChIKey is GMMCISFCZLGACZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C3H6F2O4S/c4-3(5,1-2-6)10(7,8)9/h6H,1-2H2,(H,7,8,9)/p-1.
What are the key properties of 1,1-difluoro-3-hydroxypropane-1-sulfonate?
1,1-difluoro-3-hydroxypropane-1-sulfonate has a molecular weight of 175.13 g/mol, XLogP of -0.49, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-3-hydroxypropane-1-sulfonate is sourced from PubChem (CID 58036978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).