(4-benzoylphenyl) 1,3,4-trimethyl-2,6-dioxopyrimidine-5-sulfonate

C20H18N2O6S — CID 7475283

IUPAC(4-benzoylphenyl) 1,3,4-trimethyl-2,6-dioxopyrimidine-5-sulfonate
SMILESCc1c(S(=O)(=O)Oc2ccc(C(=O)c3ccccc3)cc2)c(=O)n(C)c(=O)n1C
InChIInChI=1S/C20H18N2O6S/c1-13-18(19(24)22(3)20(25)21(13)2)29(26,27)28-16-11-9-15(10-12-16)17(23)14-7-5-4-6-8-14/h4-12H,1-3H3
InChIKeyMGWMOWPFIPDVGC-UHFFFAOYSA-N
MW414.44 g/mol
LogP1.39
Rot. Bonds5

About (4-benzoylphenyl) 1,3,4-trimethyl-2,6-dioxopyrimidine-5-sulfonate

(4-benzoylphenyl) 1,3,4-trimethyl-2,6-dioxopyrimidine-5-sulfonate (PubChem CID 7475283) has the molecular formula C20H18N2O6S and a molecular weight of 414.44 g/mol. Its IUPAC name is (4-benzoylphenyl) 1,3,4-trimethyl-2,6-dioxopyrimidine-5-sulfonate.

Molecular Properties

Compound Name(4-benzoylphenyl) 1,3,4-trimethyl-2,6-dioxopyrimidine-5-sulfonate
PubChem CID7475283
Molecular FormulaC20H18N2O6S
Molecular Weight414.44 g/mol
Exact Mass414.09
IUPAC Name(4-benzoylphenyl) 1,3,4-trimethyl-2,6-dioxopyrimidine-5-sulfonate
SMILESCc1c(S(=O)(=O)Oc2ccc(C(=O)c3ccccc3)cc2)c(=O)n(C)c(=O)n1C
InChIInChI=1S/C20H18N2O6S/c1-13-18(19(24)22(3)20(25)21(13)2)29(26,27)28-16-11-9-15(10-12-16)17(23)14-7-5-4-6-8-14/h4-12H,1-3H3
InChIKeyMGWMOWPFIPDVGC-UHFFFAOYSA-N
XLogP1.39
TPSA104.44 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.44
LogP ≤ 51.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1,3-benzodioxol-5-yl 1,3,4-trimethyl-2,6-dioxopyrimidine-5-sulfonate
CID 7475298
(4-benzoylphenyl) 4-chlorobenzenesulfonate
CID 7314216
(2,4,6-trimethylphenyl) 1,3,4-trimethyl-2,6-dioxopyrimidine-5-sulfonate
CID 7475329
[4-(benzenesulfonyl)phenyl]-phenylmethanone
CID 1040286
[4-[4-(4-benzoylphenoxy)phenoxy]phenyl]-phenylmethanone
CID 14669951
sodium;4-(benzenesulfonyloxy)benzoic acid;hydride
CID 174651496
4-(2,4,6-trimethylphenyl)sulfonyloxybenzoic acid
CID 45464558
[4-[[3,5-bis[(4-benzoylphenoxy)methyl]-2,4,6-trimethylphenyl]methoxy]phenyl]-phenylmethanone
CID 101243710
diphenylmethanone;(4-methylphenyl)-phenylmethanone
CID 69336781
(4-benzoylphenyl)-phenylmethanone;ethane;methoxymethane
CID 91498275
phenyl-[4-(trimethyl-λ4-sulfanyl)phenyl]methanone
CID 126595551
ethane;[4-(4-phenoxybenzoyl)phenyl]-(4-phenoxyphenyl)methanone
CID 142280871

Frequently Asked Questions

What is the IUPAC name of (4-benzoylphenyl) 1,3,4-trimethyl-2,6-dioxopyrimidine-5-sulfonate?
The IUPAC name of (4-benzoylphenyl) 1,3,4-trimethyl-2,6-dioxopyrimidine-5-sulfonate (CID 7475283) is (4-benzoylphenyl) 1,3,4-trimethyl-2,6-dioxopyrimidine-5-sulfonate.
What is the SMILES notation for (4-benzoylphenyl) 1,3,4-trimethyl-2,6-dioxopyrimidine-5-sulfonate?
The canonical SMILES for (4-benzoylphenyl) 1,3,4-trimethyl-2,6-dioxopyrimidine-5-sulfonate is Cc1c(S(=O)(=O)Oc2ccc(C(=O)c3ccccc3)cc2)c(=O)n(C)c(=O)n1C.
What is the InChIKey of (4-benzoylphenyl) 1,3,4-trimethyl-2,6-dioxopyrimidine-5-sulfonate?
The InChIKey is MGWMOWPFIPDVGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O6S/c1-13-18(19(24)22(3)20(25)21(13)2)29(26,27)28-16-11-9-15(10-12-16)17(23)14-7-5-4-6-8-14/h4-12H,1-3H3.
What are the key properties of (4-benzoylphenyl) 1,3,4-trimethyl-2,6-dioxopyrimidine-5-sulfonate?
(4-benzoylphenyl) 1,3,4-trimethyl-2,6-dioxopyrimidine-5-sulfonate has a molecular weight of 414.44 g/mol, XLogP of 1.39, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzoylphenyl) 1,3,4-trimethyl-2,6-dioxopyrimidine-5-sulfonate is sourced from PubChem (CID 7475283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).