[5-chloro-6-[2-[4-(trifluoromethyl)phenyl]ethynyl]-1H-benzimidazol-2-yl]sulfanylmethylphosphonic acid

C17H11ClF3N2O3PS — CID 70892643

IUPAC[5-chloro-6-[2-[4-(trifluoromethyl)phenyl]ethynyl]-1H-benzimidazol-2-yl]sulfanylmethylphosphonic acid
SMILESO=P(O)(O)CSc1nc2cc(Cl)c(C#Cc3ccc(C(F)(F)F)cc3)cc2[nH]1
InChIInChI=1S/C17H11ClF3N2O3PS/c18-13-8-15-14(22-16(23-15)28-9-27(24,25)26)7-11(13)4-1-10-2-5-12(6-3-10)17(19,20)21/h2-3,5-8H,9H2,(H,22,23)(H2,24,25,26)
InChIKeyQOTZJRXQBRFJQM-UHFFFAOYSA-N
MW446.77 g/mol
LogP4.86
Rot. Bonds3

About [5-chloro-6-[2-[4-(trifluoromethyl)phenyl]ethynyl]-1H-benzimidazol-2-yl]sulfanylmethylphosphonic acid

[5-chloro-6-[2-[4-(trifluoromethyl)phenyl]ethynyl]-1H-benzimidazol-2-yl]sulfanylmethylphosphonic acid (PubChem CID 70892643) has the molecular formula C17H11ClF3N2O3PS and a molecular weight of 446.77 g/mol. Its IUPAC name is [5-chloro-6-[2-[4-(trifluoromethyl)phenyl]ethynyl]-1H-benzimidazol-2-yl]sulfanylmethylphosphonic acid.

Molecular Properties

Compound Name[5-chloro-6-[2-[4-(trifluoromethyl)phenyl]ethynyl]-1H-benzimidazol-2-yl]sulfanylmethylphosphonic acid
PubChem CID70892643
Molecular FormulaC17H11ClF3N2O3PS
Molecular Weight446.77 g/mol
Exact Mass445.99
IUPAC Name[5-chloro-6-[2-[4-(trifluoromethyl)phenyl]ethynyl]-1H-benzimidazol-2-yl]sulfanylmethylphosphonic acid
SMILESO=P(O)(O)CSc1nc2cc(Cl)c(C#Cc3ccc(C(F)(F)F)cc3)cc2[nH]1
InChIInChI=1S/C17H11ClF3N2O3PS/c18-13-8-15-14(22-16(23-15)28-9-27(24,25)26)7-11(13)4-1-10-2-5-12(6-3-10)17(19,20)21/h2-3,5-8H,9H2,(H,22,23)(H2,24,25,26)
InChIKeyQOTZJRXQBRFJQM-UHFFFAOYSA-N
XLogP4.86
TPSA86.21 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.77
LogP ≤ 54.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [5-chloro-6-[2-[4-(trifluoromethyl)phenyl]ethynyl]-1H-benzimidazol-2-yl]sulfanylmethylphosphonic acid?
The IUPAC name of [5-chloro-6-[2-[4-(trifluoromethyl)phenyl]ethynyl]-1H-benzimidazol-2-yl]sulfanylmethylphosphonic acid (CID 70892643) is [5-chloro-6-[2-[4-(trifluoromethyl)phenyl]ethynyl]-1H-benzimidazol-2-yl]sulfanylmethylphosphonic acid.
What is the SMILES notation for [5-chloro-6-[2-[4-(trifluoromethyl)phenyl]ethynyl]-1H-benzimidazol-2-yl]sulfanylmethylphosphonic acid?
The canonical SMILES for [5-chloro-6-[2-[4-(trifluoromethyl)phenyl]ethynyl]-1H-benzimidazol-2-yl]sulfanylmethylphosphonic acid is O=P(O)(O)CSc1nc2cc(Cl)c(C#Cc3ccc(C(F)(F)F)cc3)cc2[nH]1.
What is the InChIKey of [5-chloro-6-[2-[4-(trifluoromethyl)phenyl]ethynyl]-1H-benzimidazol-2-yl]sulfanylmethylphosphonic acid?
The InChIKey is QOTZJRXQBRFJQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11ClF3N2O3PS/c18-13-8-15-14(22-16(23-15)28-9-27(24,25)26)7-11(13)4-1-10-2-5-12(6-3-10)17(19,20)21/h2-3,5-8H,9H2,(H,22,23)(H2,24,25,26).
What are the key properties of [5-chloro-6-[2-[4-(trifluoromethyl)phenyl]ethynyl]-1H-benzimidazol-2-yl]sulfanylmethylphosphonic acid?
[5-chloro-6-[2-[4-(trifluoromethyl)phenyl]ethynyl]-1H-benzimidazol-2-yl]sulfanylmethylphosphonic acid has a molecular weight of 446.77 g/mol, XLogP of 4.86, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-chloro-6-[2-[4-(trifluoromethyl)phenyl]ethynyl]-1H-benzimidazol-2-yl]sulfanylmethylphosphonic acid is sourced from PubChem (CID 70892643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).