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

C16H19F3N2O6S — CID 172794505

IUPAC2-(1H-imidazol-5-ylmethoxy)propyl 4-methylbenzenesulfonate;2,2,2-trifluoroacetic acid
SMILESCc1ccc(S(=O)(=O)OCC(C)OCc2cnc[nH]2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C14H18N2O4S.C2HF3O2/c1-11-3-5-14(6-4-11)21(17,18)20-8-12(2)19-9-13-7-15-10-16-13;3-2(4,5)1(6)7/h3-7,10,12H,8-9H2,1-2H3,(H,15,16);(H,6,7)
InChIKeyQABMVUZIQXIUNX-UHFFFAOYSA-N
MW424.40 g/mol
LogP2.66
Rot. Bonds7

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

2-(1H-imidazol-5-ylmethoxy)propyl 4-methylbenzenesulfonate;2,2,2-trifluoroacetic acid (PubChem CID 172794505) has the molecular formula C16H19F3N2O6S and a molecular weight of 424.40 g/mol. Its IUPAC name is 2-(1H-imidazol-5-ylmethoxy)propyl 4-methylbenzenesulfonate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-(1H-imidazol-5-ylmethoxy)propyl 4-methylbenzenesulfonate;2,2,2-trifluoroacetic acid
PubChem CID172794505
Molecular FormulaC16H19F3N2O6S
Molecular Weight424.40 g/mol
Exact Mass424.09
IUPAC Name2-(1H-imidazol-5-ylmethoxy)propyl 4-methylbenzenesulfonate;2,2,2-trifluoroacetic acid
SMILESCc1ccc(S(=O)(=O)OCC(C)OCc2cnc[nH]2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C14H18N2O4S.C2HF3O2/c1-11-3-5-14(6-4-11)21(17,18)20-8-12(2)19-9-13-7-15-10-16-13;3-2(4,5)1(6)7/h3-7,10,12H,8-9H2,1-2H3,(H,15,16);(H,6,7)
InChIKeyQABMVUZIQXIUNX-UHFFFAOYSA-N
XLogP2.66
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 ≤ 52.66
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 2-(1H-imidazol-5-ylmethoxy)propyl 4-methylbenzenesulfonate;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-(1H-imidazol-5-ylmethoxy)propyl 4-methylbenzenesulfonate;2,2,2-trifluoroacetic acid (CID 172794505) is 2-(1H-imidazol-5-ylmethoxy)propyl 4-methylbenzenesulfonate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-(1H-imidazol-5-ylmethoxy)propyl 4-methylbenzenesulfonate;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-(1H-imidazol-5-ylmethoxy)propyl 4-methylbenzenesulfonate;2,2,2-trifluoroacetic acid is Cc1ccc(S(=O)(=O)OCC(C)OCc2cnc[nH]2)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-(1H-imidazol-5-ylmethoxy)propyl 4-methylbenzenesulfonate;2,2,2-trifluoroacetic acid?
The InChIKey is QABMVUZIQXIUNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O4S.C2HF3O2/c1-11-3-5-14(6-4-11)21(17,18)20-8-12(2)19-9-13-7-15-10-16-13;3-2(4,5)1(6)7/h3-7,10,12H,8-9H2,1-2H3,(H,15,16);(H,6,7).
What are the key properties of 2-(1H-imidazol-5-ylmethoxy)propyl 4-methylbenzenesulfonate;2,2,2-trifluoroacetic acid?
2-(1H-imidazol-5-ylmethoxy)propyl 4-methylbenzenesulfonate;2,2,2-trifluoroacetic acid has a molecular weight of 424.40 g/mol, XLogP of 2.66, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-imidazol-5-ylmethoxy)propyl 4-methylbenzenesulfonate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 172794505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).