(4-iodophenyl) 5-chloro-2-propylsulfonylpyrimidine-4-carboxylate

C14H12ClIN2O4S — CID 18880005

IUPAC(4-iodophenyl) 5-chloro-2-propylsulfonylpyrimidine-4-carboxylate
SMILESCCCS(=O)(=O)c1ncc(Cl)c(C(=O)Oc2ccc(I)cc2)n1
InChIInChI=1S/C14H12ClIN2O4S/c1-2-7-23(20,21)14-17-8-11(15)12(18-14)13(19)22-10-5-3-9(16)4-6-10/h3-6,8H,2,7H2,1H3
InChIKeyWQIBCSOBYGNGIU-UHFFFAOYSA-N
MW466.68 g/mol
LogP3.14
Rot. Bonds5

About (4-iodophenyl) 5-chloro-2-propylsulfonylpyrimidine-4-carboxylate

(4-iodophenyl) 5-chloro-2-propylsulfonylpyrimidine-4-carboxylate (PubChem CID 18880005) has the molecular formula C14H12ClIN2O4S and a molecular weight of 466.68 g/mol. Its IUPAC name is (4-iodophenyl) 5-chloro-2-propylsulfonylpyrimidine-4-carboxylate.

Molecular Properties

Compound Name(4-iodophenyl) 5-chloro-2-propylsulfonylpyrimidine-4-carboxylate
PubChem CID18880005
Molecular FormulaC14H12ClIN2O4S
Molecular Weight466.68 g/mol
Exact Mass465.93
IUPAC Name(4-iodophenyl) 5-chloro-2-propylsulfonylpyrimidine-4-carboxylate
SMILESCCCS(=O)(=O)c1ncc(Cl)c(C(=O)Oc2ccc(I)cc2)n1
InChIInChI=1S/C14H12ClIN2O4S/c1-2-7-23(20,21)14-17-8-11(15)12(18-14)13(19)22-10-5-3-9(16)4-6-10/h3-6,8H,2,7H2,1H3
InChIKeyWQIBCSOBYGNGIU-UHFFFAOYSA-N
XLogP3.14
TPSA86.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.68
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

phenyl 5-chloro-2-propylsulfonylpyrimidine-4-carboxylate
CID 39835011
(4-cyanophenyl) 5-chloro-2-propylsulfonylpyrimidine-4-carboxylate
CID 18880006
phenyl 5-chloro-2-ethylsulfonylpyrimidine-4-carboxylate
CID 39835107
(4-chlorophenyl) 5-chloro-2-[(4-methylphenyl)methylsulfonyl]pyrimidine-4-carboxylate
CID 39867214
5-chloro-N-(2,3-dichlorophenyl)-2-propylsulfonylpyrimidine-4-carboxamide
CID 18879986
(3,4-dimethylphenyl) 5-chloro-2-[(4-chlorophenyl)methylsulfonyl]pyrimidine-4-carboxylate
CID 39867739
(4-methylphenyl) 5-chloro-2-[(3-methylphenyl)methylsulfonyl]pyrimidine-4-carboxylate
CID 22509467
(2,3-dimethylphenyl) 5-chloro-2-ethylsulfonylpyrimidine-4-carboxylate
CID 18879984
(3,5-dimethylphenyl) 5-chloro-2-[(4-chlorophenyl)methylsulfonyl]pyrimidine-4-carboxylate
CID 39867245
(4-fluorophenyl) 5-chloro-2-[(2-methylphenyl)methylsulfonyl]pyrimidine-4-carboxylate
CID 19119662
(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

Frequently Asked Questions

What is the IUPAC name of (4-iodophenyl) 5-chloro-2-propylsulfonylpyrimidine-4-carboxylate?
The IUPAC name of (4-iodophenyl) 5-chloro-2-propylsulfonylpyrimidine-4-carboxylate (CID 18880005) is (4-iodophenyl) 5-chloro-2-propylsulfonylpyrimidine-4-carboxylate.
What is the SMILES notation for (4-iodophenyl) 5-chloro-2-propylsulfonylpyrimidine-4-carboxylate?
The canonical SMILES for (4-iodophenyl) 5-chloro-2-propylsulfonylpyrimidine-4-carboxylate is CCCS(=O)(=O)c1ncc(Cl)c(C(=O)Oc2ccc(I)cc2)n1.
What is the InChIKey of (4-iodophenyl) 5-chloro-2-propylsulfonylpyrimidine-4-carboxylate?
The InChIKey is WQIBCSOBYGNGIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClIN2O4S/c1-2-7-23(20,21)14-17-8-11(15)12(18-14)13(19)22-10-5-3-9(16)4-6-10/h3-6,8H,2,7H2,1H3.
What are the key properties of (4-iodophenyl) 5-chloro-2-propylsulfonylpyrimidine-4-carboxylate?
(4-iodophenyl) 5-chloro-2-propylsulfonylpyrimidine-4-carboxylate has a molecular weight of 466.68 g/mol, XLogP of 3.14, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-iodophenyl) 5-chloro-2-propylsulfonylpyrimidine-4-carboxylate is sourced from PubChem (CID 18880005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).