[4-[6-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]phenyl]methanesulfinic acid

C18H13F3N2O2S — CID 174871549

IUPAC[4-[6-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]phenyl]methanesulfinic acid
SMILESO=S(O)Cc1ccc(-c2cncc(-c3ccc(C(F)(F)F)cc3)n2)cc1
InChIInChI=1S/C18H13F3N2O2S/c19-18(20,21)15-7-5-14(6-8-15)17-10-22-9-16(23-17)13-3-1-12(2-4-13)11-26(24)25/h1-10H,11H2,(H,24,25)
InChIKeySMVUTZFZIXXSCP-UHFFFAOYSA-N
MW378.38 g/mol
LogP4.55
Rot. Bonds4

About [4-[6-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]phenyl]methanesulfinic acid

[4-[6-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]phenyl]methanesulfinic acid (PubChem CID 174871549) has the molecular formula C18H13F3N2O2S and a molecular weight of 378.38 g/mol. Its IUPAC name is [4-[6-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]phenyl]methanesulfinic acid.

Molecular Properties

Compound Name[4-[6-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]phenyl]methanesulfinic acid
PubChem CID174871549
Molecular FormulaC18H13F3N2O2S
Molecular Weight378.38 g/mol
Exact Mass378.06
IUPAC Name[4-[6-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]phenyl]methanesulfinic acid
SMILESO=S(O)Cc1ccc(-c2cncc(-c3ccc(C(F)(F)F)cc3)n2)cc1
InChIInChI=1S/C18H13F3N2O2S/c19-18(20,21)15-7-5-14(6-8-15)17-10-22-9-16(23-17)13-3-1-12(2-4-13)11-26(24)25/h1-10H,11H2,(H,24,25)
InChIKeySMVUTZFZIXXSCP-UHFFFAOYSA-N
XLogP4.55
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.38
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,6-bis[4-(trifluoromethyl)phenyl]pyrazine
CID 44532794
[4-[2-(4-fluorophenyl)-6-(trifluoromethyl)-4-pyridinyl]phenyl]methanesulfinic acid
CID 174961708
[4-(6-methyl-2-pyridinyl)phenyl]methanesulfinic acid
CID 174903712
1-(methylsulfinylmethyl)-4-(trifluoromethyl)benzene
CID 102532950
[4-[2-phenyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]methanesulfinic acid
CID 174470431
[4-[4-(4-fluorophenyl)-5-(trifluoromethyl)-1H-pyrazol-3-yl]phenyl]methanesulfinic acid
CID 174491571
1-[(4-bromophenyl)sulfinylmethyl]-4-(trifluoromethyl)benzene
CID 175784498
[4-[5-oxo-4-phenyl-1-[4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]phenyl]methanesulfinic acid
CID 70338136
3,5-bis[4-(trifluoromethyl)phenyl]pyridine
CID 134623472
3-amino-6-[4-(trifluoromethyl)phenyl]pyrazine-2-carboxylic acid
CID 155817766
[3-(1,3-thiazol-5-yl)phenyl]methanesulfinic acid
CID 174709475
methyl 2,6-bis[4-(trifluoromethyl)phenyl]pyridine-4-carboxylate
CID 134634052

Frequently Asked Questions

What is the IUPAC name of [4-[6-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]phenyl]methanesulfinic acid?
The IUPAC name of [4-[6-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]phenyl]methanesulfinic acid (CID 174871549) is [4-[6-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]phenyl]methanesulfinic acid.
What is the SMILES notation for [4-[6-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]phenyl]methanesulfinic acid?
The canonical SMILES for [4-[6-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]phenyl]methanesulfinic acid is O=S(O)Cc1ccc(-c2cncc(-c3ccc(C(F)(F)F)cc3)n2)cc1.
What is the InChIKey of [4-[6-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]phenyl]methanesulfinic acid?
The InChIKey is SMVUTZFZIXXSCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F3N2O2S/c19-18(20,21)15-7-5-14(6-8-15)17-10-22-9-16(23-17)13-3-1-12(2-4-13)11-26(24)25/h1-10H,11H2,(H,24,25).
What are the key properties of [4-[6-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]phenyl]methanesulfinic acid?
[4-[6-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]phenyl]methanesulfinic acid has a molecular weight of 378.38 g/mol, XLogP of 4.55, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[6-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]phenyl]methanesulfinic acid is sourced from PubChem (CID 174871549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).