diethylsulfamic acid;trihydrofluoride

C4H14F3NO3S — CID 172827727

IUPACdiethylsulfamic acid;trihydrofluoride
SMILESCCN(CC)S(=O)(=O)O.F.F.F
InChIInChI=1S/C4H11NO3S.3FH/c1-3-5(4-2)9(6,7)8;;;/h3-4H2,1-2H3,(H,6,7,8);3*1H
InChIKeyVCFKSBBEVUVQJU-UHFFFAOYSA-N
MW213.22 g/mol
LogP0.59
Rot. Bonds3

About diethylsulfamic acid;trihydrofluoride

diethylsulfamic acid;trihydrofluoride (PubChem CID 172827727) has the molecular formula C4H14F3NO3S and a molecular weight of 213.22 g/mol. Its IUPAC name is diethylsulfamic acid;trihydrofluoride.

Molecular Properties

Compound Namediethylsulfamic acid;trihydrofluoride
PubChem CID172827727
Molecular FormulaC4H14F3NO3S
Molecular Weight213.22 g/mol
Exact Mass213.06
IUPAC Namediethylsulfamic acid;trihydrofluoride
SMILESCCN(CC)S(=O)(=O)O.F.F.F
InChIInChI=1S/C4H11NO3S.3FH/c1-3-5(4-2)9(6,7)8;;;/h3-4H2,1-2H3,(H,6,7,8);3*1H
InChIKeyVCFKSBBEVUVQJU-UHFFFAOYSA-N
XLogP0.59
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.22
LogP ≤ 50.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of diethylsulfamic acid;trihydrofluoride?
The IUPAC name of diethylsulfamic acid;trihydrofluoride (CID 172827727) is diethylsulfamic acid;trihydrofluoride.
What is the SMILES notation for diethylsulfamic acid;trihydrofluoride?
The canonical SMILES for diethylsulfamic acid;trihydrofluoride is CCN(CC)S(=O)(=O)O.F.F.F.
What is the InChIKey of diethylsulfamic acid;trihydrofluoride?
The InChIKey is VCFKSBBEVUVQJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H11NO3S.3FH/c1-3-5(4-2)9(6,7)8;;;/h3-4H2,1-2H3,(H,6,7,8);3*1H.
What are the key properties of diethylsulfamic acid;trihydrofluoride?
diethylsulfamic acid;trihydrofluoride has a molecular weight of 213.22 g/mol, XLogP of 0.59, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for diethylsulfamic acid;trihydrofluoride is sourced from PubChem (CID 172827727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).