[3-[6-[4-(trifluoromethyl)-2-[2-(trifluoromethyl)phenyl]imidazol-1-yl]-3-pyridinyl]phenyl]methanesulfinate

C23H14F6N3O2S- — CID 174561139

IUPAC[3-[6-[4-(trifluoromethyl)-2-[2-(trifluoromethyl)phenyl]imidazol-1-yl]-3-pyridinyl]phenyl]methanesulfinate
SMILESO=S([O-])Cc1cccc(-c2ccc(-n3cc(C(F)(F)F)nc3-c3ccccc3C(F)(F)F)nc2)c1
InChIInChI=1S/C23H15F6N3O2S/c24-22(25,26)18-7-2-1-6-17(18)21-31-19(23(27,28)29)12-32(21)20-9-8-16(11-30-20)15-5-3-4-14(10-15)13-35(33)34/h1-12H,13H2,(H,33,34)/p-1
InChIKeyUPQDUQJKGLVYRJ-UHFFFAOYSA-M
MW510.44 g/mol
LogP6.02
Rot. Bonds5

About [3-[6-[4-(trifluoromethyl)-2-[2-(trifluoromethyl)phenyl]imidazol-1-yl]-3-pyridinyl]phenyl]methanesulfinate

[3-[6-[4-(trifluoromethyl)-2-[2-(trifluoromethyl)phenyl]imidazol-1-yl]-3-pyridinyl]phenyl]methanesulfinate (PubChem CID 174561139) has the molecular formula C23H14F6N3O2S- and a molecular weight of 510.44 g/mol. Its IUPAC name is [3-[6-[4-(trifluoromethyl)-2-[2-(trifluoromethyl)phenyl]imidazol-1-yl]-3-pyridinyl]phenyl]methanesulfinate.

Molecular Properties

Compound Name[3-[6-[4-(trifluoromethyl)-2-[2-(trifluoromethyl)phenyl]imidazol-1-yl]-3-pyridinyl]phenyl]methanesulfinate
PubChem CID174561139
Molecular FormulaC23H14F6N3O2S-
Molecular Weight510.44 g/mol
Exact Mass510.07
IUPAC Name[3-[6-[4-(trifluoromethyl)-2-[2-(trifluoromethyl)phenyl]imidazol-1-yl]-3-pyridinyl]phenyl]methanesulfinate
SMILESO=S([O-])Cc1cccc(-c2ccc(-n3cc(C(F)(F)F)nc3-c3ccccc3C(F)(F)F)nc2)c1
InChIInChI=1S/C23H15F6N3O2S/c24-22(25,26)18-7-2-1-6-17(18)21-31-19(23(27,28)29)12-32(21)20-9-8-16(11-30-20)15-5-3-4-14(10-15)13-35(33)34/h1-12H,13H2,(H,33,34)/p-1
InChIKeyUPQDUQJKGLVYRJ-UHFFFAOYSA-M
XLogP6.02
TPSA70.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.44
LogP ≤ 56.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 [3-[6-[4-(trifluoromethyl)-2-[2-(trifluoromethyl)phenyl]imidazol-1-yl]-3-pyridinyl]phenyl]methanesulfinate?
The IUPAC name of [3-[6-[4-(trifluoromethyl)-2-[2-(trifluoromethyl)phenyl]imidazol-1-yl]-3-pyridinyl]phenyl]methanesulfinate (CID 174561139) is [3-[6-[4-(trifluoromethyl)-2-[2-(trifluoromethyl)phenyl]imidazol-1-yl]-3-pyridinyl]phenyl]methanesulfinate.
What is the SMILES notation for [3-[6-[4-(trifluoromethyl)-2-[2-(trifluoromethyl)phenyl]imidazol-1-yl]-3-pyridinyl]phenyl]methanesulfinate?
The canonical SMILES for [3-[6-[4-(trifluoromethyl)-2-[2-(trifluoromethyl)phenyl]imidazol-1-yl]-3-pyridinyl]phenyl]methanesulfinate is O=S([O-])Cc1cccc(-c2ccc(-n3cc(C(F)(F)F)nc3-c3ccccc3C(F)(F)F)nc2)c1.
What is the InChIKey of [3-[6-[4-(trifluoromethyl)-2-[2-(trifluoromethyl)phenyl]imidazol-1-yl]-3-pyridinyl]phenyl]methanesulfinate?
The InChIKey is UPQDUQJKGLVYRJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H15F6N3O2S/c24-22(25,26)18-7-2-1-6-17(18)21-31-19(23(27,28)29)12-32(21)20-9-8-16(11-30-20)15-5-3-4-14(10-15)13-35(33)34/h1-12H,13H2,(H,33,34)/p-1.
What are the key properties of [3-[6-[4-(trifluoromethyl)-2-[2-(trifluoromethyl)phenyl]imidazol-1-yl]-3-pyridinyl]phenyl]methanesulfinate?
[3-[6-[4-(trifluoromethyl)-2-[2-(trifluoromethyl)phenyl]imidazol-1-yl]-3-pyridinyl]phenyl]methanesulfinate has a molecular weight of 510.44 g/mol, XLogP of 6.02, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[6-[4-(trifluoromethyl)-2-[2-(trifluoromethyl)phenyl]imidazol-1-yl]-3-pyridinyl]phenyl]methanesulfinate is sourced from PubChem (CID 174561139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).