1-fluorohexylsulfamic acid

C6H14FNO3S — CID 57229371

IUPAC1-fluorohexylsulfamic acid
SMILESCCCCCC(F)NS(=O)(=O)O
InChIInChI=1S/C6H14FNO3S/c1-2-3-4-5-6(7)8-12(9,10)11/h6,8H,2-5H2,1H3,(H,9,10,11)
InChIKeyPZFQBAYRYXZKEM-UHFFFAOYSA-N
MW199.25 g/mol
LogP1.25
Rot. Bonds6

About 1-fluorohexylsulfamic acid

1-fluorohexylsulfamic acid (PubChem CID 57229371) has the molecular formula C6H14FNO3S and a molecular weight of 199.25 g/mol. Its IUPAC name is 1-fluorohexylsulfamic acid.

Molecular Properties

Compound Name1-fluorohexylsulfamic acid
PubChem CID57229371
Molecular FormulaC6H14FNO3S
Molecular Weight199.25 g/mol
Exact Mass199.07
IUPAC Name1-fluorohexylsulfamic acid
SMILESCCCCCC(F)NS(=O)(=O)O
InChIInChI=1S/C6H14FNO3S/c1-2-3-4-5-6(7)8-12(9,10)11/h6,8H,2-5H2,1H3,(H,9,10,11)
InChIKeyPZFQBAYRYXZKEM-UHFFFAOYSA-N
XLogP1.25
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.25
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Hexylsulfamic acid
CID 204300
Hexylsulfamoyl fluoride
CID 54409927
N-amylsulfamic acid
CID 15894851
Hexyl ammonium hydrogen sulphate
CID 129853787
1-Fluorobutylsulfamic acid
CID 20542132
1-Fluoropentylsulfamic acid
CID 57239543
1-Fluoroheptylsulfamic acid
CID 57274838
Hexan-1-amine;sulfuric acid
CID 71407562
1-Fluoro-6-(sulfinatoamino)hexane
CID 90973735
4-Fluorobutylsulfamic acid
CID 163287147
1-Fluoro-1-(sulfinatoamino)pentane
CID 174504933
1-Fluoro-6-(sulfinoamino)hexane
CID 90973736

Frequently Asked Questions

What is the IUPAC name of 1-fluorohexylsulfamic acid?
The IUPAC name of 1-fluorohexylsulfamic acid (CID 57229371) is 1-fluorohexylsulfamic acid.
What is the SMILES notation for 1-fluorohexylsulfamic acid?
The canonical SMILES for 1-fluorohexylsulfamic acid is CCCCCC(F)NS(=O)(=O)O.
What is the InChIKey of 1-fluorohexylsulfamic acid?
The InChIKey is PZFQBAYRYXZKEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14FNO3S/c1-2-3-4-5-6(7)8-12(9,10)11/h6,8H,2-5H2,1H3,(H,9,10,11).
What are the key properties of 1-fluorohexylsulfamic acid?
1-fluorohexylsulfamic acid has a molecular weight of 199.25 g/mol, XLogP of 1.25, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluorohexylsulfamic acid is sourced from PubChem (CID 57229371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).