(2,6-dichlorophenyl) 1,3-dimethyl-2,4-dioxopyrimidine-5-sulfonate

C12H10Cl2N2O5S — CID 7475265

IUPAC(2,6-dichlorophenyl) 1,3-dimethyl-2,4-dioxopyrimidine-5-sulfonate
SMILESCn1cc(S(=O)(=O)Oc2c(Cl)cccc2Cl)c(=O)n(C)c1=O
InChIInChI=1S/C12H10Cl2N2O5S/c1-15-6-9(11(17)16(2)12(15)18)22(19,20)21-10-7(13)4-3-5-8(10)14/h3-6H,1-2H3
InChIKeyMLMGXBXTUYTFHV-UHFFFAOYSA-N
MW365.19 g/mol
LogP1.16
Rot. Bonds3

About (2,6-dichlorophenyl) 1,3-dimethyl-2,4-dioxopyrimidine-5-sulfonate

(2,6-dichlorophenyl) 1,3-dimethyl-2,4-dioxopyrimidine-5-sulfonate (PubChem CID 7475265) has the molecular formula C12H10Cl2N2O5S and a molecular weight of 365.19 g/mol. Its IUPAC name is (2,6-dichlorophenyl) 1,3-dimethyl-2,4-dioxopyrimidine-5-sulfonate.

Molecular Properties

Compound Name(2,6-dichlorophenyl) 1,3-dimethyl-2,4-dioxopyrimidine-5-sulfonate
PubChem CID7475265
Molecular FormulaC12H10Cl2N2O5S
Molecular Weight365.19 g/mol
Exact Mass363.97
IUPAC Name(2,6-dichlorophenyl) 1,3-dimethyl-2,4-dioxopyrimidine-5-sulfonate
SMILESCn1cc(S(=O)(=O)Oc2c(Cl)cccc2Cl)c(=O)n(C)c1=O
InChIInChI=1S/C12H10Cl2N2O5S/c1-15-6-9(11(17)16(2)12(15)18)22(19,20)21-10-7(13)4-3-5-8(10)14/h3-6H,1-2H3
InChIKeyMLMGXBXTUYTFHV-UHFFFAOYSA-N
XLogP1.16
TPSA87.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.19
LogP ≤ 51.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

(2,3-dichlorophenyl) 1,3-dimethyl-2,4-dioxopyrimidine-5-sulfonate
CID 7475270
(4-bromophenyl) 1,3-dimethyl-2,4-dioxopyrimidine-5-sulfonate
CID 7475358
(2-ethylphenyl) 1,3-dimethyl-2,4-dioxopyrimidine-5-sulfonate
CID 7475269
N-(3-chloro-2-methylphenyl)-1,3-dimethyl-2,4-dioxopyrimidine-5-sulfonamide
CID 7196405
1,3-dimethyl-2,4-dioxopyrimidine-5-sulfonyl fluoride
CID 122236176
N-methoxy-1,3-dimethyl-2,4-dioxopyrimidine-5-sulfonamide
CID 60700424
N-(4-chlorophenyl)-1,3-dimethyl-2,4-dioxopyrimidine-5-sulfonamide
CID 7196326
N-[2-(3-chlorophenyl)ethyl]-1,3-dimethyl-2,4-dioxopyrimidine-5-sulfonamide
CID 26529237
N-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-1,3-dimethyl-2,4-dioxopyrimidine-5-sulfonamide
CID 112799229
N-(2-chloro-3-pyridinyl)-1,3-dimethyl-2,4-dioxopyrimidine-5-sulfonamide
CID 103604457
N-(2,3-dimethylphenyl)-N,1,3-trimethyl-2,4-dioxopyrimidine-5-sulfonamide
CID 47063231
1,3-dimethyl-5-[4-(3-methylphenyl)piperazin-1-yl]sulfonylpyrimidine-2,4-dione
CID 27305949

Frequently Asked Questions

What is the IUPAC name of (2,6-dichlorophenyl) 1,3-dimethyl-2,4-dioxopyrimidine-5-sulfonate?
The IUPAC name of (2,6-dichlorophenyl) 1,3-dimethyl-2,4-dioxopyrimidine-5-sulfonate (CID 7475265) is (2,6-dichlorophenyl) 1,3-dimethyl-2,4-dioxopyrimidine-5-sulfonate.
What is the SMILES notation for (2,6-dichlorophenyl) 1,3-dimethyl-2,4-dioxopyrimidine-5-sulfonate?
The canonical SMILES for (2,6-dichlorophenyl) 1,3-dimethyl-2,4-dioxopyrimidine-5-sulfonate is Cn1cc(S(=O)(=O)Oc2c(Cl)cccc2Cl)c(=O)n(C)c1=O.
What is the InChIKey of (2,6-dichlorophenyl) 1,3-dimethyl-2,4-dioxopyrimidine-5-sulfonate?
The InChIKey is MLMGXBXTUYTFHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10Cl2N2O5S/c1-15-6-9(11(17)16(2)12(15)18)22(19,20)21-10-7(13)4-3-5-8(10)14/h3-6H,1-2H3.
What are the key properties of (2,6-dichlorophenyl) 1,3-dimethyl-2,4-dioxopyrimidine-5-sulfonate?
(2,6-dichlorophenyl) 1,3-dimethyl-2,4-dioxopyrimidine-5-sulfonate has a molecular weight of 365.19 g/mol, XLogP of 1.16, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-dichlorophenyl) 1,3-dimethyl-2,4-dioxopyrimidine-5-sulfonate is sourced from PubChem (CID 7475265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).