triethylazanium;trifluoromethyl benzenesulfonate

C13H21F3NO3S+ — CID 157198377

IUPACtriethylazanium;trifluoromethyl benzenesulfonate
SMILESCC[NH+](CC)CC.O=S(=O)(OC(F)(F)F)c1ccccc1
InChIInChI=1S/C7H5F3O3S.C6H15N/c8-7(9,10)13-14(11,12)6-4-2-1-3-5-6;1-4-7(5-2)6-3/h1-5H;4-6H2,1-3H3/p+1
InChIKeyAQMXYSBTLASSFQ-UHFFFAOYSA-O
MW328.38 g/mol
LogP1.84
Rot. Bonds5

About triethylazanium;trifluoromethyl benzenesulfonate

triethylazanium;trifluoromethyl benzenesulfonate (PubChem CID 157198377) has the molecular formula C13H21F3NO3S+ and a molecular weight of 328.38 g/mol. Its IUPAC name is triethylazanium;trifluoromethyl benzenesulfonate.

Molecular Properties

Compound Nametriethylazanium;trifluoromethyl benzenesulfonate
PubChem CID157198377
Molecular FormulaC13H21F3NO3S+
Molecular Weight328.38 g/mol
Exact Mass328.12
IUPAC Nametriethylazanium;trifluoromethyl benzenesulfonate
SMILESCC[NH+](CC)CC.O=S(=O)(OC(F)(F)F)c1ccccc1
InChIInChI=1S/C7H5F3O3S.C6H15N/c8-7(9,10)13-14(11,12)6-4-2-1-3-5-6;1-4-7(5-2)6-3/h1-5H;4-6H2,1-3H3/p+1
InChIKeyAQMXYSBTLASSFQ-UHFFFAOYSA-O
XLogP1.84
TPSA47.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.38
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

1,1-bis(benzenesulfonyloxy)propyl benzenesulfonate
CID 170551829
(4-methoxyphenyl)-diphenylsulfanium;trifluoromethyl benzenesulfonate
CID 158808979
trifluoromethoxy benzenesulfonate
CID 140517692
trifluoromethyl 4-propan-2-ylbenzenesulfonate
CID 175209424
4-(benzenesulfonyloxy)hexan-3-yl benzenesulfonate
CID 89440686
[diethyl(phenyl)-λ4-sulfanyl] trifluoromethanesulfonate
CID 87831914
diethyl(phenyl)azanium;trifluoromethanesulfonate
CID 158269719
fluoro benzenesulfonate
CID 145272167
[phosphoroso-di(propan-2-yloxy)methyl] benzenesulfonate
CID 57478700
(3-bromo-2,2,3,3-tetrafluoropropyl) benzenesulfonate
CID 155012618
[4-(trifluoromethoxy)phenyl] benzenesulfonate
CID 174480543
but-1-enyl benzenesulfonate
CID 142644575

Frequently Asked Questions

What is the IUPAC name of triethylazanium;trifluoromethyl benzenesulfonate?
The IUPAC name of triethylazanium;trifluoromethyl benzenesulfonate (CID 157198377) is triethylazanium;trifluoromethyl benzenesulfonate.
What is the SMILES notation for triethylazanium;trifluoromethyl benzenesulfonate?
The canonical SMILES for triethylazanium;trifluoromethyl benzenesulfonate is CC[NH+](CC)CC.O=S(=O)(OC(F)(F)F)c1ccccc1.
What is the InChIKey of triethylazanium;trifluoromethyl benzenesulfonate?
The InChIKey is AQMXYSBTLASSFQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C7H5F3O3S.C6H15N/c8-7(9,10)13-14(11,12)6-4-2-1-3-5-6;1-4-7(5-2)6-3/h1-5H;4-6H2,1-3H3/p+1.
What are the key properties of triethylazanium;trifluoromethyl benzenesulfonate?
triethylazanium;trifluoromethyl benzenesulfonate has a molecular weight of 328.38 g/mol, XLogP of 1.84, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for triethylazanium;trifluoromethyl benzenesulfonate is sourced from PubChem (CID 157198377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).