[2-[2-[(E)-2-[4-(trifluoromethylsulfonyl)phenyl]ethenyl]-3H-benzimidazol-5-yl]phenyl]methanol

C23H17F3N2O3S — CID 24759373

IUPAC[2-[2-[(E)-2-[4-(trifluoromethylsulfonyl)phenyl]ethenyl]-3H-benzimidazol-5-yl]phenyl]methanol
SMILESO=S(=O)(c1ccc(/C=C/c2nc3ccc(-c4ccccc4CO)cc3[nH]2)cc1)C(F)(F)F
InChIInChI=1S/C23H17F3N2O3S/c24-23(25,26)32(30,31)18-9-5-15(6-10-18)7-12-22-27-20-11-8-16(13-21(20)28-22)19-4-2-1-3-17(19)14-29/h1-13,29H,14H2,(H,27,28)/b12-7+
InChIKeyOXYKPFXXMLUREQ-KPKJPENVSA-N
MW458.46 g/mol
LogP5.19
Rot. Bonds5

About [2-[2-[(E)-2-[4-(trifluoromethylsulfonyl)phenyl]ethenyl]-3H-benzimidazol-5-yl]phenyl]methanol

[2-[2-[(E)-2-[4-(trifluoromethylsulfonyl)phenyl]ethenyl]-3H-benzimidazol-5-yl]phenyl]methanol (PubChem CID 24759373) has the molecular formula C23H17F3N2O3S and a molecular weight of 458.46 g/mol. Its IUPAC name is [2-[2-[(E)-2-[4-(trifluoromethylsulfonyl)phenyl]ethenyl]-3H-benzimidazol-5-yl]phenyl]methanol.

Molecular Properties

Compound Name[2-[2-[(E)-2-[4-(trifluoromethylsulfonyl)phenyl]ethenyl]-3H-benzimidazol-5-yl]phenyl]methanol
PubChem CID24759373
Molecular FormulaC23H17F3N2O3S
Molecular Weight458.46 g/mol
Exact Mass458.09
IUPAC Name[2-[2-[(E)-2-[4-(trifluoromethylsulfonyl)phenyl]ethenyl]-3H-benzimidazol-5-yl]phenyl]methanol
SMILESO=S(=O)(c1ccc(/C=C/c2nc3ccc(-c4ccccc4CO)cc3[nH]2)cc1)C(F)(F)F
InChIInChI=1S/C23H17F3N2O3S/c24-23(25,26)32(30,31)18-9-5-15(6-10-18)7-12-22-27-20-11-8-16(13-21(20)28-22)19-4-2-1-3-17(19)14-29/h1-13,29H,14H2,(H,27,28)/b12-7+
InChIKeyOXYKPFXXMLUREQ-KPKJPENVSA-N
XLogP5.19
TPSA83.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.46
LogP ≤ 55.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-[2-[(E)-2-[4-(trifluoromethylsulfonyl)phenyl]ethenyl]-3H-benzimidazol-5-yl]phenyl]methanol?
The IUPAC name of [2-[2-[(E)-2-[4-(trifluoromethylsulfonyl)phenyl]ethenyl]-3H-benzimidazol-5-yl]phenyl]methanol (CID 24759373) is [2-[2-[(E)-2-[4-(trifluoromethylsulfonyl)phenyl]ethenyl]-3H-benzimidazol-5-yl]phenyl]methanol.
What is the SMILES notation for [2-[2-[(E)-2-[4-(trifluoromethylsulfonyl)phenyl]ethenyl]-3H-benzimidazol-5-yl]phenyl]methanol?
The canonical SMILES for [2-[2-[(E)-2-[4-(trifluoromethylsulfonyl)phenyl]ethenyl]-3H-benzimidazol-5-yl]phenyl]methanol is O=S(=O)(c1ccc(/C=C/c2nc3ccc(-c4ccccc4CO)cc3[nH]2)cc1)C(F)(F)F.
What is the InChIKey of [2-[2-[(E)-2-[4-(trifluoromethylsulfonyl)phenyl]ethenyl]-3H-benzimidazol-5-yl]phenyl]methanol?
The InChIKey is OXYKPFXXMLUREQ-KPKJPENVSA-N. The full InChI is InChI=1S/C23H17F3N2O3S/c24-23(25,26)32(30,31)18-9-5-15(6-10-18)7-12-22-27-20-11-8-16(13-21(20)28-22)19-4-2-1-3-17(19)14-29/h1-13,29H,14H2,(H,27,28)/b12-7+.
What are the key properties of [2-[2-[(E)-2-[4-(trifluoromethylsulfonyl)phenyl]ethenyl]-3H-benzimidazol-5-yl]phenyl]methanol?
[2-[2-[(E)-2-[4-(trifluoromethylsulfonyl)phenyl]ethenyl]-3H-benzimidazol-5-yl]phenyl]methanol has a molecular weight of 458.46 g/mol, XLogP of 5.19, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-[(E)-2-[4-(trifluoromethylsulfonyl)phenyl]ethenyl]-3H-benzimidazol-5-yl]phenyl]methanol is sourced from PubChem (CID 24759373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).