[4-[2-phenyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]methanesulfinic acid

C17H13F3N2O2S — CID 174470431

IUPAC[4-[2-phenyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]methanesulfinic acid
SMILESO=S(O)Cc1ccc(-n2cc(C(F)(F)F)nc2-c2ccccc2)cc1
InChIInChI=1S/C17H13F3N2O2S/c18-17(19,20)15-10-22(16(21-15)13-4-2-1-3-5-13)14-8-6-12(7-9-14)11-25(23)24/h1-10H,11H2,(H,23,24)
InChIKeyQMTKRJJBDDAHLG-UHFFFAOYSA-N
MW366.36 g/mol
LogP4.28
Rot. Bonds4

About [4-[2-phenyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]methanesulfinic acid

[4-[2-phenyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]methanesulfinic acid (PubChem CID 174470431) has the molecular formula C17H13F3N2O2S and a molecular weight of 366.36 g/mol. Its IUPAC name is [4-[2-phenyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]methanesulfinic acid.

Molecular Properties

Compound Name[4-[2-phenyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]methanesulfinic acid
PubChem CID174470431
Molecular FormulaC17H13F3N2O2S
Molecular Weight366.36 g/mol
Exact Mass366.06
IUPAC Name[4-[2-phenyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]methanesulfinic acid
SMILESO=S(O)Cc1ccc(-n2cc(C(F)(F)F)nc2-c2ccccc2)cc1
InChIInChI=1S/C17H13F3N2O2S/c18-17(19,20)15-10-22(16(21-15)13-4-2-1-3-5-13)14-8-6-12(7-9-14)11-25(23)24/h1-10H,11H2,(H,23,24)
InChIKeyQMTKRJJBDDAHLG-UHFFFAOYSA-N
XLogP4.28
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.36
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[2-phenyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]methanesulfinic acid?
The IUPAC name of [4-[2-phenyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]methanesulfinic acid (CID 174470431) is [4-[2-phenyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]methanesulfinic acid.
What is the SMILES notation for [4-[2-phenyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]methanesulfinic acid?
The canonical SMILES for [4-[2-phenyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]methanesulfinic acid is O=S(O)Cc1ccc(-n2cc(C(F)(F)F)nc2-c2ccccc2)cc1.
What is the InChIKey of [4-[2-phenyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]methanesulfinic acid?
The InChIKey is QMTKRJJBDDAHLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F3N2O2S/c18-17(19,20)15-10-22(16(21-15)13-4-2-1-3-5-13)14-8-6-12(7-9-14)11-25(23)24/h1-10H,11H2,(H,23,24).
What are the key properties of [4-[2-phenyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]methanesulfinic acid?
[4-[2-phenyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]methanesulfinic acid has a molecular weight of 366.36 g/mol, XLogP of 4.28, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-phenyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]methanesulfinic acid is sourced from PubChem (CID 174470431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).