3-hydroxy-4-[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenoxy]butane-1-sulfonic acid

C15H17F3N2O5S — CID 56996432

IUPAC3-hydroxy-4-[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenoxy]butane-1-sulfonic acid
SMILESCn1cc(C(F)(F)F)nc1-c1ccc(OCC(O)CCS(=O)(=O)O)cc1
InChIInChI=1S/C15H17F3N2O5S/c1-20-8-13(15(16,17)18)19-14(20)10-2-4-12(5-3-10)25-9-11(21)6-7-26(22,23)24/h2-5,8,11,21H,6-7,9H2,1H3,(H,22,23,24)
InChIKeyAMJPLTOYRHCWOI-UHFFFAOYSA-N
MW394.37 g/mol
LogP2.12
Rot. Bonds7

About 3-hydroxy-4-[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenoxy]butane-1-sulfonic acid

3-hydroxy-4-[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenoxy]butane-1-sulfonic acid (PubChem CID 56996432) has the molecular formula C15H17F3N2O5S and a molecular weight of 394.37 g/mol. Its IUPAC name is 3-hydroxy-4-[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenoxy]butane-1-sulfonic acid.

Molecular Properties

Compound Name3-hydroxy-4-[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenoxy]butane-1-sulfonic acid
PubChem CID56996432
Molecular FormulaC15H17F3N2O5S
Molecular Weight394.37 g/mol
Exact Mass394.08
IUPAC Name3-hydroxy-4-[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenoxy]butane-1-sulfonic acid
SMILESCn1cc(C(F)(F)F)nc1-c1ccc(OCC(O)CCS(=O)(=O)O)cc1
InChIInChI=1S/C15H17F3N2O5S/c1-20-8-13(15(16,17)18)19-14(20)10-2-4-12(5-3-10)25-9-11(21)6-7-26(22,23)24/h2-5,8,11,21H,6-7,9H2,1H3,(H,22,23,24)
InChIKeyAMJPLTOYRHCWOI-UHFFFAOYSA-N
XLogP2.12
TPSA101.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.37
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-4-[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenoxy]butane-1-sulfonic acid?
The IUPAC name of 3-hydroxy-4-[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenoxy]butane-1-sulfonic acid (CID 56996432) is 3-hydroxy-4-[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenoxy]butane-1-sulfonic acid.
What is the SMILES notation for 3-hydroxy-4-[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenoxy]butane-1-sulfonic acid?
The canonical SMILES for 3-hydroxy-4-[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenoxy]butane-1-sulfonic acid is Cn1cc(C(F)(F)F)nc1-c1ccc(OCC(O)CCS(=O)(=O)O)cc1.
What is the InChIKey of 3-hydroxy-4-[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenoxy]butane-1-sulfonic acid?
The InChIKey is AMJPLTOYRHCWOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F3N2O5S/c1-20-8-13(15(16,17)18)19-14(20)10-2-4-12(5-3-10)25-9-11(21)6-7-26(22,23)24/h2-5,8,11,21H,6-7,9H2,1H3,(H,22,23,24).
What are the key properties of 3-hydroxy-4-[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenoxy]butane-1-sulfonic acid?
3-hydroxy-4-[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenoxy]butane-1-sulfonic acid has a molecular weight of 394.37 g/mol, XLogP of 2.12, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-4-[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenoxy]butane-1-sulfonic acid is sourced from PubChem (CID 56996432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).