benzenesulfonic acid;2-[ethoxy-[4-(trifluoromethoxy)phenyl]methyl]-6-fluoro-1H-benzimidazole

C23H20F4N2O5S — CID 89428218

IUPACbenzenesulfonic acid;2-[ethoxy-[4-(trifluoromethoxy)phenyl]methyl]-6-fluoro-1H-benzimidazole
SMILESCCOC(c1ccc(OC(F)(F)F)cc1)c1nc2ccc(F)cc2[nH]1.O=S(=O)(O)c1ccccc1
InChIInChI=1S/C17H14F4N2O2.C6H6O3S/c1-2-24-15(10-3-6-12(7-4-10)25-17(19,20)21)16-22-13-8-5-11(18)9-14(13)23-16;7-10(8,9)6-4-2-1-3-5-6/h3-9,15H,2H2,1H3,(H,22,23);1-5H,(H,7,8,9)
InChIKeyZEVKMLVHYQKKIU-UHFFFAOYSA-N
MW512.48 g/mol
LogP5.66
Rot. Bonds6

About benzenesulfonic acid;2-[ethoxy-[4-(trifluoromethoxy)phenyl]methyl]-6-fluoro-1H-benzimidazole

benzenesulfonic acid;2-[ethoxy-[4-(trifluoromethoxy)phenyl]methyl]-6-fluoro-1H-benzimidazole (PubChem CID 89428218) has the molecular formula C23H20F4N2O5S and a molecular weight of 512.48 g/mol. Its IUPAC name is benzenesulfonic acid;2-[ethoxy-[4-(trifluoromethoxy)phenyl]methyl]-6-fluoro-1H-benzimidazole.

Molecular Properties

Compound Namebenzenesulfonic acid;2-[ethoxy-[4-(trifluoromethoxy)phenyl]methyl]-6-fluoro-1H-benzimidazole
PubChem CID89428218
Molecular FormulaC23H20F4N2O5S
Molecular Weight512.48 g/mol
Exact Mass512.10
IUPAC Namebenzenesulfonic acid;2-[ethoxy-[4-(trifluoromethoxy)phenyl]methyl]-6-fluoro-1H-benzimidazole
SMILESCCOC(c1ccc(OC(F)(F)F)cc1)c1nc2ccc(F)cc2[nH]1.O=S(=O)(O)c1ccccc1
InChIInChI=1S/C17H14F4N2O2.C6H6O3S/c1-2-24-15(10-3-6-12(7-4-10)25-17(19,20)21)16-22-13-8-5-11(18)9-14(13)23-16;7-10(8,9)6-4-2-1-3-5-6/h3-9,15H,2H2,1H3,(H,22,23);1-5H,(H,7,8,9)
InChIKeyZEVKMLVHYQKKIU-UHFFFAOYSA-N
XLogP5.66
TPSA101.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.48
LogP ≤ 55.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[ethoxy-[4-(trifluoromethoxy)phenyl]methyl]-6-fluoro-1H-benzimidazole;4-methylbenzenesulfonic acid
CID 89428526
2-[ethoxy-[4-(trifluoromethoxy)phenyl]methyl]-5,6-difluoro-1H-benzimidazole
CID 71294898
2-[[3-bromo-4-(trifluoromethoxy)phenyl]-ethoxymethyl]-6-fluoro-1H-benzimidazole
CID 70648773
2-[ethoxy-[4-(trifluoromethoxy)phenyl]methyl]-4-fluoro-1H-benzimidazole
CID 54672814
6-chloro-2-[[4-[(2,5-difluorophenyl)methoxy]phenyl]-ethoxymethyl]-1H-benzimidazole
CID 54673270
2-[[4-[(2,5-difluorophenyl)methoxy]phenyl]-ethoxymethyl]-6-(iodomethyl)-1H-benzimidazole
CID 89436472
1-[2-[hydroxy-[4-(trifluoromethoxy)phenyl]methyl]-3H-benzimidazol-5-yl]ethanone
CID 70648196
tert-butyl-[4-[ethoxy-(6-ethoxy-1H-benzimidazol-2-yl)methyl]phenoxy]-dimethylsilane
CID 71294561
2-[[4-[(2,5-difluorophenyl)methoxy]phenyl]-ethoxymethyl]-5-ethoxy-6-fluoro-1H-benzimidazole
CID 70648186
6-ethylsulfonyl-2-[4-(trifluoromethoxy)phenoxy]-1H-benzimidazole
CID 71519004
(6-bromo-1H-benzimidazol-2-yl)-[4-(trifluoromethoxy)phenyl]methanol
CID 54673279
(2R)-2-ethoxy-2-[4-(trifluoromethoxy)phenyl]acetic acid
CID 97052403

Frequently Asked Questions

What is the IUPAC name of benzenesulfonic acid;2-[ethoxy-[4-(trifluoromethoxy)phenyl]methyl]-6-fluoro-1H-benzimidazole?
The IUPAC name of benzenesulfonic acid;2-[ethoxy-[4-(trifluoromethoxy)phenyl]methyl]-6-fluoro-1H-benzimidazole (CID 89428218) is benzenesulfonic acid;2-[ethoxy-[4-(trifluoromethoxy)phenyl]methyl]-6-fluoro-1H-benzimidazole.
What is the SMILES notation for benzenesulfonic acid;2-[ethoxy-[4-(trifluoromethoxy)phenyl]methyl]-6-fluoro-1H-benzimidazole?
The canonical SMILES for benzenesulfonic acid;2-[ethoxy-[4-(trifluoromethoxy)phenyl]methyl]-6-fluoro-1H-benzimidazole is CCOC(c1ccc(OC(F)(F)F)cc1)c1nc2ccc(F)cc2[nH]1.O=S(=O)(O)c1ccccc1.
What is the InChIKey of benzenesulfonic acid;2-[ethoxy-[4-(trifluoromethoxy)phenyl]methyl]-6-fluoro-1H-benzimidazole?
The InChIKey is ZEVKMLVHYQKKIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F4N2O2.C6H6O3S/c1-2-24-15(10-3-6-12(7-4-10)25-17(19,20)21)16-22-13-8-5-11(18)9-14(13)23-16;7-10(8,9)6-4-2-1-3-5-6/h3-9,15H,2H2,1H3,(H,22,23);1-5H,(H,7,8,9).
What are the key properties of benzenesulfonic acid;2-[ethoxy-[4-(trifluoromethoxy)phenyl]methyl]-6-fluoro-1H-benzimidazole?
benzenesulfonic acid;2-[ethoxy-[4-(trifluoromethoxy)phenyl]methyl]-6-fluoro-1H-benzimidazole has a molecular weight of 512.48 g/mol, XLogP of 5.66, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzenesulfonic acid;2-[ethoxy-[4-(trifluoromethoxy)phenyl]methyl]-6-fluoro-1H-benzimidazole is sourced from PubChem (CID 89428218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).