propyl 2-(1H-imidazol-5-ylmethoxy)-4-methylbenzenesulfonate;2,2,2-trifluoroacetic acid

C16H19F3N2O6S — CID 175107701

IUPACpropyl 2-(1H-imidazol-5-ylmethoxy)-4-methylbenzenesulfonate;2,2,2-trifluoroacetic acid
SMILESCCCOS(=O)(=O)c1ccc(C)cc1OCc1cnc[nH]1.O=C(O)C(F)(F)F
InChIInChI=1S/C14H18N2O4S.C2HF3O2/c1-3-6-20-21(17,18)14-5-4-11(2)7-13(14)19-9-12-8-15-10-16-12;3-2(4,5)1(6)7/h4-5,7-8,10H,3,6,9H2,1-2H3,(H,15,16);(H,6,7)
InChIKeyHTVKEUOBFUDIIR-UHFFFAOYSA-N
MW424.40 g/mol
LogP3.05
Rot. Bonds7

About propyl 2-(1H-imidazol-5-ylmethoxy)-4-methylbenzenesulfonate;2,2,2-trifluoroacetic acid

propyl 2-(1H-imidazol-5-ylmethoxy)-4-methylbenzenesulfonate;2,2,2-trifluoroacetic acid (PubChem CID 175107701) has the molecular formula C16H19F3N2O6S and a molecular weight of 424.40 g/mol. Its IUPAC name is propyl 2-(1H-imidazol-5-ylmethoxy)-4-methylbenzenesulfonate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Namepropyl 2-(1H-imidazol-5-ylmethoxy)-4-methylbenzenesulfonate;2,2,2-trifluoroacetic acid
PubChem CID175107701
Molecular FormulaC16H19F3N2O6S
Molecular Weight424.40 g/mol
Exact Mass424.09
IUPAC Namepropyl 2-(1H-imidazol-5-ylmethoxy)-4-methylbenzenesulfonate;2,2,2-trifluoroacetic acid
SMILESCCCOS(=O)(=O)c1ccc(C)cc1OCc1cnc[nH]1.O=C(O)C(F)(F)F
InChIInChI=1S/C14H18N2O4S.C2HF3O2/c1-3-6-20-21(17,18)14-5-4-11(2)7-13(14)19-9-12-8-15-10-16-12;3-2(4,5)1(6)7/h4-5,7-8,10H,3,6,9H2,1-2H3,(H,15,16);(H,6,7)
InChIKeyHTVKEUOBFUDIIR-UHFFFAOYSA-N
XLogP3.05
TPSA118.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.40
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of propyl 2-(1H-imidazol-5-ylmethoxy)-4-methylbenzenesulfonate;2,2,2-trifluoroacetic acid?
The IUPAC name of propyl 2-(1H-imidazol-5-ylmethoxy)-4-methylbenzenesulfonate;2,2,2-trifluoroacetic acid (CID 175107701) is propyl 2-(1H-imidazol-5-ylmethoxy)-4-methylbenzenesulfonate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for propyl 2-(1H-imidazol-5-ylmethoxy)-4-methylbenzenesulfonate;2,2,2-trifluoroacetic acid?
The canonical SMILES for propyl 2-(1H-imidazol-5-ylmethoxy)-4-methylbenzenesulfonate;2,2,2-trifluoroacetic acid is CCCOS(=O)(=O)c1ccc(C)cc1OCc1cnc[nH]1.O=C(O)C(F)(F)F.
What is the InChIKey of propyl 2-(1H-imidazol-5-ylmethoxy)-4-methylbenzenesulfonate;2,2,2-trifluoroacetic acid?
The InChIKey is HTVKEUOBFUDIIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O4S.C2HF3O2/c1-3-6-20-21(17,18)14-5-4-11(2)7-13(14)19-9-12-8-15-10-16-12;3-2(4,5)1(6)7/h4-5,7-8,10H,3,6,9H2,1-2H3,(H,15,16);(H,6,7).
What are the key properties of propyl 2-(1H-imidazol-5-ylmethoxy)-4-methylbenzenesulfonate;2,2,2-trifluoroacetic acid?
propyl 2-(1H-imidazol-5-ylmethoxy)-4-methylbenzenesulfonate;2,2,2-trifluoroacetic acid has a molecular weight of 424.40 g/mol, XLogP of 3.05, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 2-(1H-imidazol-5-ylmethoxy)-4-methylbenzenesulfonate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 175107701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).