1-fluoroheptylsulfamic acid

C7H16FNO3S — CID 57274838

IUPAC1-fluoroheptylsulfamic acid
SMILESCCCCCCC(F)NS(=O)(=O)O
InChIInChI=1S/C7H16FNO3S/c1-2-3-4-5-6-7(8)9-13(10,11)12/h7,9H,2-6H2,1H3,(H,10,11,12)
InChIKeyDCBUIMZIVAEQKO-UHFFFAOYSA-N
MW213.27 g/mol
LogP1.64
Rot. Bonds7

About 1-fluoroheptylsulfamic acid

1-fluoroheptylsulfamic acid (PubChem CID 57274838) has the molecular formula C7H16FNO3S and a molecular weight of 213.27 g/mol. Its IUPAC name is 1-fluoroheptylsulfamic acid.

Molecular Properties

Compound Name1-fluoroheptylsulfamic acid
PubChem CID57274838
Molecular FormulaC7H16FNO3S
Molecular Weight213.27 g/mol
Exact Mass213.08
IUPAC Name1-fluoroheptylsulfamic acid
SMILESCCCCCCC(F)NS(=O)(=O)O
InChIInChI=1S/C7H16FNO3S/c1-2-3-4-5-6-7(8)9-13(10,11)12/h7,9H,2-6H2,1H3,(H,10,11,12)
InChIKeyDCBUIMZIVAEQKO-UHFFFAOYSA-N
XLogP1.64
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.27
LogP ≤ 51.64
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

Nonylsulfamic acid
CID 24796781
Octylsulfamic acid
CID 15894852
Decylsulfamic acid
CID 19987803
Hexylsulfamic acid
CID 204300
Dodecylsulfam
CID 204302
N-amylsulfamic acid
CID 15894851
Hexyl ammonium hydrogen sulphate
CID 129853787
1-Fluorobutylsulfamic acid
CID 20542132
N-heptylsulfamoyl fluoride
CID 54309912
1-Fluorohexylsulfamic acid
CID 57229371
1-Fluoropentylsulfamic acid
CID 57239543
Hexan-1-amine;sulfuric acid
CID 71407562

Frequently Asked Questions

What is the IUPAC name of 1-fluoroheptylsulfamic acid?
The IUPAC name of 1-fluoroheptylsulfamic acid (CID 57274838) is 1-fluoroheptylsulfamic acid.
What is the SMILES notation for 1-fluoroheptylsulfamic acid?
The canonical SMILES for 1-fluoroheptylsulfamic acid is CCCCCCC(F)NS(=O)(=O)O.
What is the InChIKey of 1-fluoroheptylsulfamic acid?
The InChIKey is DCBUIMZIVAEQKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16FNO3S/c1-2-3-4-5-6-7(8)9-13(10,11)12/h7,9H,2-6H2,1H3,(H,10,11,12).
What are the key properties of 1-fluoroheptylsulfamic acid?
1-fluoroheptylsulfamic acid has a molecular weight of 213.27 g/mol, XLogP of 1.64, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoroheptylsulfamic acid is sourced from PubChem (CID 57274838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).