6-(3,4-dichlorophenyl)pyrimidine-4-sulfonate

C10H5Cl2N2O3S- — CID 140658453

IUPAC6-(3,4-dichlorophenyl)pyrimidine-4-sulfonate
SMILESO=S(=O)([O-])c1cc(-c2ccc(Cl)c(Cl)c2)ncn1
InChIInChI=1S/C10H6Cl2N2O3S/c11-7-2-1-6(3-8(7)12)9-4-10(14-5-13-9)18(15,16)17/h1-5H,(H,15,16,17)/p-1
InChIKeyYBYOZUQTRFLVIH-UHFFFAOYSA-M
MW304.13 g/mol
LogP2.35
Rot. Bonds2

About 6-(3,4-dichlorophenyl)pyrimidine-4-sulfonate

6-(3,4-dichlorophenyl)pyrimidine-4-sulfonate (PubChem CID 140658453) has the molecular formula C10H5Cl2N2O3S- and a molecular weight of 304.13 g/mol. Its IUPAC name is 6-(3,4-dichlorophenyl)pyrimidine-4-sulfonate.

Molecular Properties

Compound Name6-(3,4-dichlorophenyl)pyrimidine-4-sulfonate
PubChem CID140658453
Molecular FormulaC10H5Cl2N2O3S-
Molecular Weight304.13 g/mol
Exact Mass302.94
IUPAC Name6-(3,4-dichlorophenyl)pyrimidine-4-sulfonate
SMILESO=S(=O)([O-])c1cc(-c2ccc(Cl)c(Cl)c2)ncn1
InChIInChI=1S/C10H6Cl2N2O3S/c11-7-2-1-6(3-8(7)12)9-4-10(14-5-13-9)18(15,16)17/h1-5H,(H,15,16,17)/p-1
InChIKeyYBYOZUQTRFLVIH-UHFFFAOYSA-M
XLogP2.35
TPSA82.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.13
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

6-(3,4-dichlorophenyl)pyrimidine-4-sulfonic acid
CID 44632793
6-(3,4-dichlorophenyl)pyrimidin-4-amine
CID 50972207
N-[6-(3,4-dichlorophenyl)pyrimidin-4-yl]-2,2-dimethylpropanamide
CID 71292603
[6-(3,4-dichlorophenyl)pyrimidin-4-yl]-pyrrolidin-1-ylmethanone
CID 123984314
2-[6-(3,4-dichlorophenyl)pyrimidin-4-yl]-1H-benzimidazole
CID 53329844
6-(3,4-dichlorophenyl)-N'-(methylamino)pyrimidine-4-carboximidamide
CID 123460331
2-[5-chloro-2-(3,4-dichlorophenyl)-4-pyridinyl]acetic acid
CID 133088475
methyl 2-[[6-(3,4-dichlorophenyl)pyrimidine-4-carbonyl]amino]acetate
CID 71282712
6-(3,4-dichlorophenyl)-N-(1,3-thiazol-2-yl)pyrimidine-4-carboxamide
CID 87314477
5-chloro-2-(3,4-dichlorophenyl)pyridine
CID 133088015
2-chloro-5-(3,4-dichlorophenyl)pyrazine
CID 12671441
4-(3-chloro-4-methylsulfonylphenyl)pyrimidine
CID 71282748

Frequently Asked Questions

What is the IUPAC name of 6-(3,4-dichlorophenyl)pyrimidine-4-sulfonate?
The IUPAC name of 6-(3,4-dichlorophenyl)pyrimidine-4-sulfonate (CID 140658453) is 6-(3,4-dichlorophenyl)pyrimidine-4-sulfonate.
What is the SMILES notation for 6-(3,4-dichlorophenyl)pyrimidine-4-sulfonate?
The canonical SMILES for 6-(3,4-dichlorophenyl)pyrimidine-4-sulfonate is O=S(=O)([O-])c1cc(-c2ccc(Cl)c(Cl)c2)ncn1.
What is the InChIKey of 6-(3,4-dichlorophenyl)pyrimidine-4-sulfonate?
The InChIKey is YBYOZUQTRFLVIH-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H6Cl2N2O3S/c11-7-2-1-6(3-8(7)12)9-4-10(14-5-13-9)18(15,16)17/h1-5H,(H,15,16,17)/p-1.
What are the key properties of 6-(3,4-dichlorophenyl)pyrimidine-4-sulfonate?
6-(3,4-dichlorophenyl)pyrimidine-4-sulfonate has a molecular weight of 304.13 g/mol, XLogP of 2.35, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,4-dichlorophenyl)pyrimidine-4-sulfonate is sourced from PubChem (CID 140658453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).