2,4,6-trichloro-5-(2-phenylethylsulfonyl)pyrimidine

C12H9Cl3N2O2S — CID 22158535

IUPAC2,4,6-trichloro-5-(2-phenylethylsulfonyl)pyrimidine
SMILESO=S(=O)(CCc1ccccc1)c1c(Cl)nc(Cl)nc1Cl
InChIInChI=1S/C12H9Cl3N2O2S/c13-10-9(11(14)17-12(15)16-10)20(18,19)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2
InChIKeySJOIMSIDVCZGSD-UHFFFAOYSA-N
MW351.64 g/mol
LogP3.45
Rot. Bonds4

About 2,4,6-trichloro-5-(2-phenylethylsulfonyl)pyrimidine

2,4,6-trichloro-5-(2-phenylethylsulfonyl)pyrimidine (PubChem CID 22158535) has the molecular formula C12H9Cl3N2O2S and a molecular weight of 351.64 g/mol. Its IUPAC name is 2,4,6-trichloro-5-(2-phenylethylsulfonyl)pyrimidine.

Molecular Properties

Compound Name2,4,6-trichloro-5-(2-phenylethylsulfonyl)pyrimidine
PubChem CID22158535
Molecular FormulaC12H9Cl3N2O2S
Molecular Weight351.64 g/mol
Exact Mass349.95
IUPAC Name2,4,6-trichloro-5-(2-phenylethylsulfonyl)pyrimidine
SMILESO=S(=O)(CCc1ccccc1)c1c(Cl)nc(Cl)nc1Cl
InChIInChI=1S/C12H9Cl3N2O2S/c13-10-9(11(14)17-12(15)16-10)20(18,19)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2
InChIKeySJOIMSIDVCZGSD-UHFFFAOYSA-N
XLogP3.45
TPSA59.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.64
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-chloro-2-(2-phenylethylsulfonyl)pyridine
CID 166181690
2-chloro-4-(2-phenylethylsulfonyl)aniline
CID 81201936
2-(trichloromethylsulfonyl)ethylbenzene
CID 90481896
(4-chlorophenyl) 2-phenylethanesulfonate
CID 14572616
potassium;hydride;2-phenylethanesulfonamide
CID 173120901
1-bromo-3-(2-phenylethylsulfonyl)benzene
CID 67134245
2-(dibromomethylsulfonyl)ethylbenzene
CID 66788581
4-phenylbutane-1-sulfonyl chloride
CID 13237419
iodo 2-phenylethanesulfonate
CID 141112616
naphthalen-2-yl 2-phenylethanesulfonate
CID 3594047
1-methoxy-4-(3-phenylpropylsulfonyl)benzene
CID 54270820
4-chloro-6-(2-phenylethyl)-1,3,5-triazin-2-amine
CID 83241885

Frequently Asked Questions

What is the IUPAC name of 2,4,6-trichloro-5-(2-phenylethylsulfonyl)pyrimidine?
The IUPAC name of 2,4,6-trichloro-5-(2-phenylethylsulfonyl)pyrimidine (CID 22158535) is 2,4,6-trichloro-5-(2-phenylethylsulfonyl)pyrimidine.
What is the SMILES notation for 2,4,6-trichloro-5-(2-phenylethylsulfonyl)pyrimidine?
The canonical SMILES for 2,4,6-trichloro-5-(2-phenylethylsulfonyl)pyrimidine is O=S(=O)(CCc1ccccc1)c1c(Cl)nc(Cl)nc1Cl.
What is the InChIKey of 2,4,6-trichloro-5-(2-phenylethylsulfonyl)pyrimidine?
The InChIKey is SJOIMSIDVCZGSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9Cl3N2O2S/c13-10-9(11(14)17-12(15)16-10)20(18,19)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2.
What are the key properties of 2,4,6-trichloro-5-(2-phenylethylsulfonyl)pyrimidine?
2,4,6-trichloro-5-(2-phenylethylsulfonyl)pyrimidine has a molecular weight of 351.64 g/mol, XLogP of 3.45, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,6-trichloro-5-(2-phenylethylsulfonyl)pyrimidine is sourced from PubChem (CID 22158535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).