6-(3,4-dichlorophenyl)pyrimidine-4-sulfonic acid

C10H6Cl2N2O3S — CID 44632793

IUPAC6-(3,4-dichlorophenyl)pyrimidine-4-sulfonic acid
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)
InChIKeyYBYOZUQTRFLVIH-UHFFFAOYSA-N
MW305.14 g/mol
LogP2.70
Rot. Bonds2

About 6-(3,4-dichlorophenyl)pyrimidine-4-sulfonic acid

6-(3,4-dichlorophenyl)pyrimidine-4-sulfonic acid (PubChem CID 44632793) has the molecular formula C10H6Cl2N2O3S and a molecular weight of 305.14 g/mol. Its IUPAC name is 6-(3,4-dichlorophenyl)pyrimidine-4-sulfonic acid.

Molecular Properties

Compound Name6-(3,4-dichlorophenyl)pyrimidine-4-sulfonic acid
PubChem CID44632793
Molecular FormulaC10H6Cl2N2O3S
Molecular Weight305.14 g/mol
Exact Mass303.95
IUPAC Name6-(3,4-dichlorophenyl)pyrimidine-4-sulfonic acid
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)
InChIKeyYBYOZUQTRFLVIH-UHFFFAOYSA-N
XLogP2.70
TPSA80.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.14
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-sulfonate
CID 140658453
6-(3,4-dichlorophenyl)pyrimidin-4-amine
CID 50972207
[6-(3,4-dichlorophenyl)pyrimidin-4-yl]-pyrrolidin-1-ylmethanone
CID 123984314
N-[6-(3,4-dichlorophenyl)pyrimidin-4-yl]-2,2-dimethylpropanamide
CID 71292603
2-[5-chloro-2-(3,4-dichlorophenyl)-4-pyridinyl]acetic acid
CID 133088475
4-[6-(3,4-dichlorophenyl)pyrimidin-4-yl]piperazine-1,2-dicarboxylic acid
CID 123676211
6-(3,4-dichlorophenyl)-N'-(methylamino)pyrimidine-4-carboximidamide
CID 123460331
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
(3,4-dichlorophenyl)-hydroxymethanesulfonic acid
CID 103574429
6-(3,4-dichlorophenyl)-N-(6-methyl-3-pyridinyl)pyrimidine-4-carboxamide
CID 67218380
6-(3,4-dichlorophenyl)-N-(pyridin-4-ylmethyl)pyrimidine-4-carboxamide
CID 67218717

Frequently Asked Questions

What is the IUPAC name of 6-(3,4-dichlorophenyl)pyrimidine-4-sulfonic acid?
The IUPAC name of 6-(3,4-dichlorophenyl)pyrimidine-4-sulfonic acid (CID 44632793) is 6-(3,4-dichlorophenyl)pyrimidine-4-sulfonic acid.
What is the SMILES notation for 6-(3,4-dichlorophenyl)pyrimidine-4-sulfonic acid?
The canonical SMILES for 6-(3,4-dichlorophenyl)pyrimidine-4-sulfonic acid is O=S(=O)(O)c1cc(-c2ccc(Cl)c(Cl)c2)ncn1.
What is the InChIKey of 6-(3,4-dichlorophenyl)pyrimidine-4-sulfonic acid?
The InChIKey is YBYOZUQTRFLVIH-UHFFFAOYSA-N. 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).
What are the key properties of 6-(3,4-dichlorophenyl)pyrimidine-4-sulfonic acid?
6-(3,4-dichlorophenyl)pyrimidine-4-sulfonic acid has a molecular weight of 305.14 g/mol, XLogP of 2.70, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,4-dichlorophenyl)pyrimidine-4-sulfonic acid is sourced from PubChem (CID 44632793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).