1-fluorobutylsulfamic acid

C4H10FNO3S — CID 20542132

IUPAC1-fluorobutylsulfamic acid
SMILESCCCC(F)NS(=O)(=O)O
InChIInChI=1S/C4H10FNO3S/c1-2-3-4(5)6-10(7,8)9/h4,6H,2-3H2,1H3,(H,7,8,9)
InChIKeyOJUJULWXLOALMC-UHFFFAOYSA-N
MW171.19 g/mol
LogP0.47
Rot. Bonds4

About 1-fluorobutylsulfamic acid

1-fluorobutylsulfamic acid (PubChem CID 20542132) has the molecular formula C4H10FNO3S and a molecular weight of 171.19 g/mol. Its IUPAC name is 1-fluorobutylsulfamic acid.

Molecular Properties

Compound Name1-fluorobutylsulfamic acid
PubChem CID20542132
Molecular FormulaC4H10FNO3S
Molecular Weight171.19 g/mol
Exact Mass171.04
IUPAC Name1-fluorobutylsulfamic acid
SMILESCCCC(F)NS(=O)(=O)O
InChIInChI=1S/C4H10FNO3S/c1-2-3-4(5)6-10(7,8)9/h4,6H,2-3H2,1H3,(H,7,8,9)
InChIKeyOJUJULWXLOALMC-UHFFFAOYSA-N
XLogP0.47
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.19
LogP ≤ 50.47
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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Related Compounds

Butylsulfamic acid
CID 3628384
Propylsulfamic acid
CID 14979915
N-amylsulfamic acid
CID 15894851
Butylammonium hydrogen sulphate
CID 23053896
1-Fluoropropylsulfamic acid
CID 20542120
N-butylsulfamoyl fluoride
CID 54427937
(1-Fluoro-2-methylpropyl)sulfamic acid
CID 57000789
1-Fluoroethylsulfamic acid
CID 57123348
1-Fluorohexylsulfamic acid
CID 57229371
1-Fluoropentylsulfamic acid
CID 57239543
1-Fluoroheptylsulfamic acid
CID 57274838
1-Fluoro-4-(sulfinatoamino)butane
CID 91453950

Frequently Asked Questions

What is the IUPAC name of 1-fluorobutylsulfamic acid?
The IUPAC name of 1-fluorobutylsulfamic acid (CID 20542132) is 1-fluorobutylsulfamic acid.
What is the SMILES notation for 1-fluorobutylsulfamic acid?
The canonical SMILES for 1-fluorobutylsulfamic acid is CCCC(F)NS(=O)(=O)O.
What is the InChIKey of 1-fluorobutylsulfamic acid?
The InChIKey is OJUJULWXLOALMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H10FNO3S/c1-2-3-4(5)6-10(7,8)9/h4,6H,2-3H2,1H3,(H,7,8,9).
What are the key properties of 1-fluorobutylsulfamic acid?
1-fluorobutylsulfamic acid has a molecular weight of 171.19 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-fluorobutylsulfamic acid is sourced from PubChem (CID 20542132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).