phenyl 5-chloro-2-ethylsulfonylpyrimidine-4-carboxylate

C13H11ClN2O4S — CID 39835107

IUPACphenyl 5-chloro-2-ethylsulfonylpyrimidine-4-carboxylate
SMILESCCS(=O)(=O)c1ncc(Cl)c(C(=O)Oc2ccccc2)n1
InChIInChI=1S/C13H11ClN2O4S/c1-2-21(18,19)13-15-8-10(14)11(16-13)12(17)20-9-6-4-3-5-7-9/h3-8H,2H2,1H3
InChIKeyQFQJEHRSXOKEPV-UHFFFAOYSA-N
MW326.76 g/mol
LogP2.14
Rot. Bonds4

About phenyl 5-chloro-2-ethylsulfonylpyrimidine-4-carboxylate

phenyl 5-chloro-2-ethylsulfonylpyrimidine-4-carboxylate (PubChem CID 39835107) has the molecular formula C13H11ClN2O4S and a molecular weight of 326.76 g/mol. Its IUPAC name is phenyl 5-chloro-2-ethylsulfonylpyrimidine-4-carboxylate.

Molecular Properties

Compound Namephenyl 5-chloro-2-ethylsulfonylpyrimidine-4-carboxylate
PubChem CID39835107
Molecular FormulaC13H11ClN2O4S
Molecular Weight326.76 g/mol
Exact Mass326.01
IUPAC Namephenyl 5-chloro-2-ethylsulfonylpyrimidine-4-carboxylate
SMILESCCS(=O)(=O)c1ncc(Cl)c(C(=O)Oc2ccccc2)n1
InChIInChI=1S/C13H11ClN2O4S/c1-2-21(18,19)13-15-8-10(14)11(16-13)12(17)20-9-6-4-3-5-7-9/h3-8H,2H2,1H3
InChIKeyQFQJEHRSXOKEPV-UHFFFAOYSA-N
XLogP2.14
TPSA86.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.76
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

phenyl 5-chloro-2-propylsulfonylpyrimidine-4-carboxylate
CID 39835011
(4-iodophenyl) 5-chloro-2-propylsulfonylpyrimidine-4-carboxylate
CID 18880005
(4-cyanophenyl) 5-chloro-2-propylsulfonylpyrimidine-4-carboxylate
CID 18880006
(4-fluorophenyl) 5-chloro-2-[(2-methylphenyl)methylsulfonyl]pyrimidine-4-carboxylate
CID 19119662
(4-chlorophenyl) 5-chloro-2-[(4-methylphenyl)methylsulfonyl]pyrimidine-4-carboxylate
CID 39867214
(4-methylphenyl) 5-chloro-2-[(3-methylphenyl)methylsulfonyl]pyrimidine-4-carboxylate
CID 22509467
(4-chlorophenyl) 5-chloro-2-[(3-methylphenyl)methylsulfonyl]pyrimidine-4-carboxylate
CID 19119918
(3,5-dimethylphenyl) 5-chloro-2-[(3-methylphenyl)methylsulfonyl]pyrimidine-4-carboxylate
CID 19119811
(3,5-dimethylphenyl) 5-chloro-2-[(4-chlorophenyl)methylsulfonyl]pyrimidine-4-carboxylate
CID 39867245
methyl 2-[(5-chloro-2-ethylsulfonylpyrimidine-4-carbonyl)-methylamino]benzoate
CID 19245754
5-chloro-2-ethylsulfonyl-N-(4-methoxyphenyl)pyrimidine-4-carboxamide
CID 2988172
(3,4-dimethylphenyl) 5-chloro-2-[(4-chlorophenyl)methylsulfonyl]pyrimidine-4-carboxylate
CID 39867739

Frequently Asked Questions

What is the IUPAC name of phenyl 5-chloro-2-ethylsulfonylpyrimidine-4-carboxylate?
The IUPAC name of phenyl 5-chloro-2-ethylsulfonylpyrimidine-4-carboxylate (CID 39835107) is phenyl 5-chloro-2-ethylsulfonylpyrimidine-4-carboxylate.
What is the SMILES notation for phenyl 5-chloro-2-ethylsulfonylpyrimidine-4-carboxylate?
The canonical SMILES for phenyl 5-chloro-2-ethylsulfonylpyrimidine-4-carboxylate is CCS(=O)(=O)c1ncc(Cl)c(C(=O)Oc2ccccc2)n1.
What is the InChIKey of phenyl 5-chloro-2-ethylsulfonylpyrimidine-4-carboxylate?
The InChIKey is QFQJEHRSXOKEPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClN2O4S/c1-2-21(18,19)13-15-8-10(14)11(16-13)12(17)20-9-6-4-3-5-7-9/h3-8H,2H2,1H3.
What are the key properties of phenyl 5-chloro-2-ethylsulfonylpyrimidine-4-carboxylate?
phenyl 5-chloro-2-ethylsulfonylpyrimidine-4-carboxylate has a molecular weight of 326.76 g/mol, XLogP of 2.14, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 5-chloro-2-ethylsulfonylpyrimidine-4-carboxylate is sourced from PubChem (CID 39835107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).