[4-[2-[2-(2-methoxy-2-oxoethyl)phenyl]ethynyl]-5-(trifluoromethyl)pyrimidin-2-yl]methanesulfinic acid

C17H13F3N2O4S — CID 174711734

IUPAC[4-[2-[2-(2-methoxy-2-oxoethyl)phenyl]ethynyl]-5-(trifluoromethyl)pyrimidin-2-yl]methanesulfinic acid
SMILESCOC(=O)Cc1ccccc1C#Cc1nc(CS(=O)O)ncc1C(F)(F)F
InChIInChI=1S/C17H13F3N2O4S/c1-26-16(23)8-12-5-3-2-4-11(12)6-7-14-13(17(18,19)20)9-21-15(22-14)10-27(24)25/h2-5,9H,8,10H2,1H3,(H,24,25)
InChIKeySJKLCMGWIAOSNA-UHFFFAOYSA-N
MW398.36 g/mol
LogP2.33
Rot. Bonds4

About [4-[2-[2-(2-methoxy-2-oxoethyl)phenyl]ethynyl]-5-(trifluoromethyl)pyrimidin-2-yl]methanesulfinic acid

[4-[2-[2-(2-methoxy-2-oxoethyl)phenyl]ethynyl]-5-(trifluoromethyl)pyrimidin-2-yl]methanesulfinic acid (PubChem CID 174711734) has the molecular formula C17H13F3N2O4S and a molecular weight of 398.36 g/mol. Its IUPAC name is [4-[2-[2-(2-methoxy-2-oxoethyl)phenyl]ethynyl]-5-(trifluoromethyl)pyrimidin-2-yl]methanesulfinic acid.

Molecular Properties

Compound Name[4-[2-[2-(2-methoxy-2-oxoethyl)phenyl]ethynyl]-5-(trifluoromethyl)pyrimidin-2-yl]methanesulfinic acid
PubChem CID174711734
Molecular FormulaC17H13F3N2O4S
Molecular Weight398.36 g/mol
Exact Mass398.05
IUPAC Name[4-[2-[2-(2-methoxy-2-oxoethyl)phenyl]ethynyl]-5-(trifluoromethyl)pyrimidin-2-yl]methanesulfinic acid
SMILESCOC(=O)Cc1ccccc1C#Cc1nc(CS(=O)O)ncc1C(F)(F)F
InChIInChI=1S/C17H13F3N2O4S/c1-26-16(23)8-12-5-3-2-4-11(12)6-7-14-13(17(18,19)20)9-21-15(22-14)10-27(24)25/h2-5,9H,8,10H2,1H3,(H,24,25)
InChIKeySJKLCMGWIAOSNA-UHFFFAOYSA-N
XLogP2.33
TPSA89.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.36
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[2-[2-[2-[(4-propan-2-ylphenyl)methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethynyl]phenyl]acetate
CID 161305680
[4-[2-[2-(2-methoxy-2-oxoethyl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]methanesulfinic acid
CID 174711745
2-[2-[2-[2-[(6-acetyl-3-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]ethynyl]phenyl]acetamide
CID 86712745
methyl 2-[2-[2-[2-(4-piperidin-3-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]ethynyl]-3-pyridinyl]acetate
CID 150277243
methyl 2-[2-bromo-5-(trifluoromethyl)-4-pyridinyl]acetate
CID 133097925
methyl 3-[2-fluoro-3-(trifluoromethyl)phenyl]propanoate
CID 175837074
methyl 2-[6-cyano-5-(trifluoromethyl)-2-pyridinyl]acetate
CID 133097358
methyl 2-[4-chloro-6-(trifluoromethyl)-3-pyridinyl]acetate
CID 133097692
methyl 2-[2-cyano-4-(difluoromethyl)-5-(trifluoromethyl)-3-pyridinyl]acetate
CID 133106136
methyl 2-[3-ethyl-2,6-bis(trifluoromethyl)phenyl]acetate
CID 134614131
methyl 2-[6-cyano-4-(trifluoromethyl)-3-pyridinyl]acetate
CID 133097360
2-(2-methoxy-2-oxoethyl)phenolate
CID 19356399

Frequently Asked Questions

What is the IUPAC name of [4-[2-[2-(2-methoxy-2-oxoethyl)phenyl]ethynyl]-5-(trifluoromethyl)pyrimidin-2-yl]methanesulfinic acid?
The IUPAC name of [4-[2-[2-(2-methoxy-2-oxoethyl)phenyl]ethynyl]-5-(trifluoromethyl)pyrimidin-2-yl]methanesulfinic acid (CID 174711734) is [4-[2-[2-(2-methoxy-2-oxoethyl)phenyl]ethynyl]-5-(trifluoromethyl)pyrimidin-2-yl]methanesulfinic acid.
What is the SMILES notation for [4-[2-[2-(2-methoxy-2-oxoethyl)phenyl]ethynyl]-5-(trifluoromethyl)pyrimidin-2-yl]methanesulfinic acid?
The canonical SMILES for [4-[2-[2-(2-methoxy-2-oxoethyl)phenyl]ethynyl]-5-(trifluoromethyl)pyrimidin-2-yl]methanesulfinic acid is COC(=O)Cc1ccccc1C#Cc1nc(CS(=O)O)ncc1C(F)(F)F.
What is the InChIKey of [4-[2-[2-(2-methoxy-2-oxoethyl)phenyl]ethynyl]-5-(trifluoromethyl)pyrimidin-2-yl]methanesulfinic acid?
The InChIKey is SJKLCMGWIAOSNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F3N2O4S/c1-26-16(23)8-12-5-3-2-4-11(12)6-7-14-13(17(18,19)20)9-21-15(22-14)10-27(24)25/h2-5,9H,8,10H2,1H3,(H,24,25).
What are the key properties of [4-[2-[2-(2-methoxy-2-oxoethyl)phenyl]ethynyl]-5-(trifluoromethyl)pyrimidin-2-yl]methanesulfinic acid?
[4-[2-[2-(2-methoxy-2-oxoethyl)phenyl]ethynyl]-5-(trifluoromethyl)pyrimidin-2-yl]methanesulfinic acid has a molecular weight of 398.36 g/mol, XLogP of 2.33, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[2-(2-methoxy-2-oxoethyl)phenyl]ethynyl]-5-(trifluoromethyl)pyrimidin-2-yl]methanesulfinic acid is sourced from PubChem (CID 174711734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).