1,1-difluoropropane-1-sulfonate

C3H5F2O3S- — CID 58491386

IUPAC1,1-difluoropropane-1-sulfonate
SMILESCCC(F)(F)S(=O)(=O)[O-]
InChIInChI=1S/C3H6F2O3S/c1-2-3(4,5)9(6,7)8/h2H2,1H3,(H,6,7,8)/p-1
InChIKeyQONNXHPROUWTGS-UHFFFAOYSA-M
MW159.13 g/mol
LogP0.53
Rot. Bonds2

About 1,1-difluoropropane-1-sulfonate

1,1-difluoropropane-1-sulfonate (PubChem CID 58491386) has the molecular formula C3H5F2O3S- and a molecular weight of 159.13 g/mol. Its IUPAC name is 1,1-difluoropropane-1-sulfonate.

Molecular Properties

Compound Name1,1-difluoropropane-1-sulfonate
PubChem CID58491386
Molecular FormulaC3H5F2O3S-
Molecular Weight159.13 g/mol
Exact Mass158.99
IUPAC Name1,1-difluoropropane-1-sulfonate
SMILESCCC(F)(F)S(=O)(=O)[O-]
InChIInChI=1S/C3H6F2O3S/c1-2-3(4,5)9(6,7)8/h2H2,1H3,(H,6,7,8)/p-1
InChIKeyQONNXHPROUWTGS-UHFFFAOYSA-M
XLogP0.53
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.13
LogP ≤ 50.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1,1-difluoropropane-1-sulfonate with MolForge

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

Launch Full Analysis

Related Compounds

1,1,1-Trifluoropropane-2-sulfonyl chloride
CID 73994686
2,2-Difluoropropane-1-sulfonyl chloride
CID 84656710
1,1-Difluoroethane-1-sulfonyl chloride
CID 126697136
1,1-Difluoroethanesulfonic acid
CID 21946969
1,1-Difluoroethanesulfinate
CID 57002230
Methyl 1,1-difluoroethanesulfonate
CID 58070593
2-Fluoropropane-2-sulfonyl chloride
CID 84651137
1,1-Difluoropropane-2-sulfonyl chloride
CID 122163554
Ethylzinc nonaflate
CID 164886011
1,1,2-Trifluorobutane-1-sulfonic acid
CID 17817337
2-Fluoropropane-2-sulfinate
CID 18002323
1,1-Difluoroethane-1-sulfonyl fluoride
CID 20676892

Frequently Asked Questions

What is the IUPAC name of 1,1-difluoropropane-1-sulfonate?
The IUPAC name of 1,1-difluoropropane-1-sulfonate (CID 58491386) is 1,1-difluoropropane-1-sulfonate.
What is the SMILES notation for 1,1-difluoropropane-1-sulfonate?
The canonical SMILES for 1,1-difluoropropane-1-sulfonate is CCC(F)(F)S(=O)(=O)[O-].
What is the InChIKey of 1,1-difluoropropane-1-sulfonate?
The InChIKey is QONNXHPROUWTGS-UHFFFAOYSA-M. The full InChI is InChI=1S/C3H6F2O3S/c1-2-3(4,5)9(6,7)8/h2H2,1H3,(H,6,7,8)/p-1.
What are the key properties of 1,1-difluoropropane-1-sulfonate?
1,1-difluoropropane-1-sulfonate has a molecular weight of 159.13 g/mol, XLogP of 0.53, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoropropane-1-sulfonate is sourced from PubChem (CID 58491386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).