diethylsulfamic acid

C4H11NO3S — CID 12649346

IUPACdiethylsulfamic acid
SMILESCCN(CC)S(=O)(=O)O
InChIInChI=1S/C4H11NO3S/c1-3-5(4-2)9(6,7)8/h3-4H2,1-2H3,(H,6,7,8)
InChIKeyNXFNZLHFBJYCPG-UHFFFAOYSA-N
MW153.20 g/mol
LogP0.13
Rot. Bonds3

About diethylsulfamic acid

diethylsulfamic acid (PubChem CID 12649346) has the molecular formula C4H11NO3S and a molecular weight of 153.20 g/mol. Its IUPAC name is diethylsulfamic acid.

Molecular Properties

Compound Namediethylsulfamic acid
PubChem CID12649346
Molecular FormulaC4H11NO3S
Molecular Weight153.20 g/mol
Exact Mass153.05
IUPAC Namediethylsulfamic acid
SMILESCCN(CC)S(=O)(=O)O
InChIInChI=1S/C4H11NO3S/c1-3-5(4-2)9(6,7)8/h3-4H2,1-2H3,(H,6,7,8)
InChIKeyNXFNZLHFBJYCPG-UHFFFAOYSA-N
XLogP0.13
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.20
LogP ≤ 50.13
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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Related Compounds

Ethanamine, N,N-diethyl-, sulfate (1:?)
CID 171330
N,N-diethylsulfamoyl chloride
CID 11252267
Sulfamic acid, compd. with N,N-diethylethanamine (1:1)
CID 164727
N,N-diethylaminosulfinic acid
CID 12650411
n,n-Diethylsulfonamide
CID 20294250
Triethyl(sulfo)ammonium chloride
CID 71739092
N,N-diethylethanamine;hydrogen sulfate;hydron
CID 173049413
Ethyl(2,2,2-trifluoroethyl)sulfamic acid
CID 17804123
N-(difluoro-hydroxy-oxo-lambda6-sulfanyl)-N-ethylethanamine
CID 150917291
N,N-diethyl-N-sulfoethanaminium hydrogen sulfate
CID 129833336
1-[Ethyl(sulfino)amino]-2-fluoroethane
CID 118616415
Ethyl-dimethyl-sulfoazanium
CID 12914629

Frequently Asked Questions

What is the IUPAC name of diethylsulfamic acid?
The IUPAC name of diethylsulfamic acid (CID 12649346) is diethylsulfamic acid.
What is the SMILES notation for diethylsulfamic acid?
The canonical SMILES for diethylsulfamic acid is CCN(CC)S(=O)(=O)O.
What is the InChIKey of diethylsulfamic acid?
The InChIKey is NXFNZLHFBJYCPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H11NO3S/c1-3-5(4-2)9(6,7)8/h3-4H2,1-2H3,(H,6,7,8).
What are the key properties of diethylsulfamic acid?
diethylsulfamic acid has a molecular weight of 153.20 g/mol, XLogP of 0.13, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for diethylsulfamic acid is sourced from PubChem (CID 12649346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).