1-fluoropropylsulfamic acid

C3H8FNO3S — CID 20542120

IUPAC1-fluoropropylsulfamic acid
SMILESCCC(F)NS(=O)(=O)O
InChIInChI=1S/C3H8FNO3S/c1-2-3(4)5-9(6,7)8/h3,5H,2H2,1H3,(H,6,7,8)
InChIKeyZQPOMHBFSBBYBE-UHFFFAOYSA-N
MW157.17 g/mol
LogP0.08
Rot. Bonds3

About 1-fluoropropylsulfamic acid

1-fluoropropylsulfamic acid (PubChem CID 20542120) has the molecular formula C3H8FNO3S and a molecular weight of 157.17 g/mol. Its IUPAC name is 1-fluoropropylsulfamic acid.

Molecular Properties

Compound Name1-fluoropropylsulfamic acid
PubChem CID20542120
Molecular FormulaC3H8FNO3S
Molecular Weight157.17 g/mol
Exact Mass157.02
IUPAC Name1-fluoropropylsulfamic acid
SMILESCCC(F)NS(=O)(=O)O
InChIInChI=1S/C3H8FNO3S/c1-2-3(4)5-9(6,7)8/h3,5H,2H2,1H3,(H,6,7,8)
InChIKeyZQPOMHBFSBBYBE-UHFFFAOYSA-N
XLogP0.08
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.17
LogP ≤ 50.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-fluoropropylsulfamic acid?
The IUPAC name of 1-fluoropropylsulfamic acid (CID 20542120) is 1-fluoropropylsulfamic acid.
What is the SMILES notation for 1-fluoropropylsulfamic acid?
The canonical SMILES for 1-fluoropropylsulfamic acid is CCC(F)NS(=O)(=O)O.
What is the InChIKey of 1-fluoropropylsulfamic acid?
The InChIKey is ZQPOMHBFSBBYBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H8FNO3S/c1-2-3(4)5-9(6,7)8/h3,5H,2H2,1H3,(H,6,7,8).
What are the key properties of 1-fluoropropylsulfamic acid?
1-fluoropropylsulfamic acid has a molecular weight of 157.17 g/mol, XLogP of 0.08, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoropropylsulfamic acid is sourced from PubChem (CID 20542120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).