CID 90333752

C6H16FNO3S — CID 90333752

IUPAC—
SMILESCCC[N+](C)(C)C.O=S(=O)([O-])F
InChIInChI=1S/C6H16N.FHO3S/c1-5-6-7(2,3)4;1-5(2,3)4/h5-6H2,1-4H3;(H,2,3,4)/q+1;/p-1
InChIKeyFWSDNANLFCSOBY-UHFFFAOYSA-M
MW201.26 g/mol
LogP0.52
Rot. Bonds2

About CID 90333752

CID 90333752 (PubChem CID 90333752) has the molecular formula C6H16FNO3S and a molecular weight of 201.26 g/mol.

Molecular Properties

Compound NameCID 90333752
PubChem CID90333752
Molecular FormulaC6H16FNO3S
Molecular Weight201.26 g/mol
Exact Mass201.08
IUPAC Name—
SMILESCCC[N+](C)(C)C.O=S(=O)([O-])F
InChIInChI=1S/C6H16N.FHO3S/c1-5-6-7(2,3)4;1-5(2,3)4/h5-6H2,1-4H3;(H,2,3,4)/q+1;/p-1
InChIKeyFWSDNANLFCSOBY-UHFFFAOYSA-M
XLogP0.52
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.26
LogP ≤ 50.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

trifluoromethanesulfonamide;trimethyl(propyl)azanium
CID 87657306
fluoroform;trimethyl(propyl)azanium
CID 87248213
bis(2-methylprop-2-enamide);bis(trimethyl(propyl)azanium);sulfate
CID 19069947
lithium;methane;methanesulfonate;bis(trimethyl(octadecyl)azanium)
CID 160869131
hexyl(trimethyl)azanium;hydrogen sulfate
CID 44721199
heptadecyl(trimethyl)azanium;hydrogen sulfate
CID 172690127
butyl(trimethyl)azanium;N-fluorosulfonylsulfamoyl fluoride
CID 174816119
triethyl(fluoro)-λ4-sulfane
CID 141479228
N-methyl-N-phosphonatomethanamine;bis(trimethyl(propyl)azanium)
CID 178182657
bis(triethyl(propyl)azanium);sulfate
CID 175166373
hexadecyl(trimethyl)azanium;hydrogen sulfate;methanamine
CID 174832870
decyl(trimethyl)azanium;octane-1-sulfonate
CID 159252289

Frequently Asked Questions

What is the IUPAC name of CID 90333752?
The IUPAC name of CID 90333752 (CID 90333752) is not available.
What is the SMILES notation for CID 90333752?
The canonical SMILES for CID 90333752 is CCC[N+](C)(C)C.O=S(=O)([O-])F.
What is the InChIKey of CID 90333752?
The InChIKey is FWSDNANLFCSOBY-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H16N.FHO3S/c1-5-6-7(2,3)4;1-5(2,3)4/h5-6H2,1-4H3;(H,2,3,4)/q+1;/p-1.
What are the key properties of CID 90333752?
CID 90333752 has a molecular weight of 201.26 g/mol, XLogP of 0.52, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 90333752 is sourced from PubChem (CID 90333752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).