(4-phenylpyrimidin-2-yl)methanesulfinate

C11H9N2O2S- — CID 174268481

IUPAC(4-phenylpyrimidin-2-yl)methanesulfinate
SMILESO=S([O-])Cc1nccc(-c2ccccc2)n1
InChIInChI=1S/C11H10N2O2S/c14-16(15)8-11-12-7-6-10(13-11)9-4-2-1-3-5-9/h1-7H,8H2,(H,14,15)/p-1
InChIKeyJHEXEGAPVPWKOC-UHFFFAOYSA-M
MW233.27 g/mol
LogP1.52
Rot. Bonds3

About (4-phenylpyrimidin-2-yl)methanesulfinate

(4-phenylpyrimidin-2-yl)methanesulfinate (PubChem CID 174268481) has the molecular formula C11H9N2O2S- and a molecular weight of 233.27 g/mol. Its IUPAC name is (4-phenylpyrimidin-2-yl)methanesulfinate.

Molecular Properties

Compound Name(4-phenylpyrimidin-2-yl)methanesulfinate
PubChem CID174268481
Molecular FormulaC11H9N2O2S-
Molecular Weight233.27 g/mol
Exact Mass233.04
IUPAC Name(4-phenylpyrimidin-2-yl)methanesulfinate
SMILESO=S([O-])Cc1nccc(-c2ccccc2)n1
InChIInChI=1S/C11H10N2O2S/c14-16(15)8-11-12-7-6-10(13-11)9-4-2-1-3-5-9/h1-7H,8H2,(H,14,15)/p-1
InChIKeyJHEXEGAPVPWKOC-UHFFFAOYSA-M
XLogP1.52
TPSA65.91 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(5-phenyl-1,2,4-triazin-3-yl)methanesulfinate
CID 175275811
2-(2-chloroethyl)-4-phenylpyrimidine
CID 116899322
4-phenyl-2-(2-phenylethyl)pyrimidine
CID 150687160
2-methyl-4-(4-phenylpyrimidin-2-yl)butan-2-amine
CID 116898451
2,4-diphenylpyrimidine;yttrium
CID 59738567
[4-(1-benzhydryl-2-oxo-4-pyridinyl)pyrimidin-2-yl]methanesulfinic acid
CID 174746241
3-(2-ethylpyrimidin-4-yl)benzoic acid
CID 105485424
2,4-bis(4-phenylphenyl)pyrimidine
CID 138636531
4-phenylpyrimidine-2-thiolate
CID 143883360
N-(benzylsulfamoyl)-2-(4-phenylpyrimidin-2-yl)ethanamine
CID 56867410
2,4-diphenylpyrimidine;triphenylene
CID 175536318
2-benzylsulfanyl-4-phenylpyrimidine
CID 13116377

Frequently Asked Questions

What is the IUPAC name of (4-phenylpyrimidin-2-yl)methanesulfinate?
The IUPAC name of (4-phenylpyrimidin-2-yl)methanesulfinate (CID 174268481) is (4-phenylpyrimidin-2-yl)methanesulfinate.
What is the SMILES notation for (4-phenylpyrimidin-2-yl)methanesulfinate?
The canonical SMILES for (4-phenylpyrimidin-2-yl)methanesulfinate is O=S([O-])Cc1nccc(-c2ccccc2)n1.
What is the InChIKey of (4-phenylpyrimidin-2-yl)methanesulfinate?
The InChIKey is JHEXEGAPVPWKOC-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H10N2O2S/c14-16(15)8-11-12-7-6-10(13-11)9-4-2-1-3-5-9/h1-7H,8H2,(H,14,15)/p-1.
What are the key properties of (4-phenylpyrimidin-2-yl)methanesulfinate?
(4-phenylpyrimidin-2-yl)methanesulfinate has a molecular weight of 233.27 g/mol, XLogP of 1.52, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-phenylpyrimidin-2-yl)methanesulfinate is sourced from PubChem (CID 174268481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).