1,3-benzodioxol-5-yl 1,3,4-trimethyl-2,6-dioxopyrimidine-5-sulfonate

C14H14N2O7S — CID 7475298

IUPAC1,3-benzodioxol-5-yl 1,3,4-trimethyl-2,6-dioxopyrimidine-5-sulfonate
SMILESCc1c(S(=O)(=O)Oc2ccc3c(c2)OCO3)c(=O)n(C)c(=O)n1C
InChIInChI=1S/C14H14N2O7S/c1-8-12(13(17)16(3)14(18)15(8)2)24(19,20)23-9-4-5-10-11(6-9)22-7-21-10/h4-6H,7H2,1-3H3
InChIKeyPZFKHAGWGZKJLY-UHFFFAOYSA-N
MW354.34 g/mol
LogP-0.11
Rot. Bonds3

About 1,3-benzodioxol-5-yl 1,3,4-trimethyl-2,6-dioxopyrimidine-5-sulfonate

1,3-benzodioxol-5-yl 1,3,4-trimethyl-2,6-dioxopyrimidine-5-sulfonate (PubChem CID 7475298) has the molecular formula C14H14N2O7S and a molecular weight of 354.34 g/mol. Its IUPAC name is 1,3-benzodioxol-5-yl 1,3,4-trimethyl-2,6-dioxopyrimidine-5-sulfonate.

Molecular Properties

Compound Name1,3-benzodioxol-5-yl 1,3,4-trimethyl-2,6-dioxopyrimidine-5-sulfonate
PubChem CID7475298
Molecular FormulaC14H14N2O7S
Molecular Weight354.34 g/mol
Exact Mass354.05
IUPAC Name1,3-benzodioxol-5-yl 1,3,4-trimethyl-2,6-dioxopyrimidine-5-sulfonate
SMILESCc1c(S(=O)(=O)Oc2ccc3c(c2)OCO3)c(=O)n(C)c(=O)n1C
InChIInChI=1S/C14H14N2O7S/c1-8-12(13(17)16(3)14(18)15(8)2)24(19,20)23-9-4-5-10-11(6-9)22-7-21-10/h4-6H,7H2,1-3H3
InChIKeyPZFKHAGWGZKJLY-UHFFFAOYSA-N
XLogP-0.11
TPSA105.83 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.34
LogP ≤ 5-0.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,3-benzodioxol-5-yl 1,3,4-trimethyl-2,6-dioxopyrimidine-5-sulfonate?
The IUPAC name of 1,3-benzodioxol-5-yl 1,3,4-trimethyl-2,6-dioxopyrimidine-5-sulfonate (CID 7475298) is 1,3-benzodioxol-5-yl 1,3,4-trimethyl-2,6-dioxopyrimidine-5-sulfonate.
What is the SMILES notation for 1,3-benzodioxol-5-yl 1,3,4-trimethyl-2,6-dioxopyrimidine-5-sulfonate?
The canonical SMILES for 1,3-benzodioxol-5-yl 1,3,4-trimethyl-2,6-dioxopyrimidine-5-sulfonate is Cc1c(S(=O)(=O)Oc2ccc3c(c2)OCO3)c(=O)n(C)c(=O)n1C.
What is the InChIKey of 1,3-benzodioxol-5-yl 1,3,4-trimethyl-2,6-dioxopyrimidine-5-sulfonate?
The InChIKey is PZFKHAGWGZKJLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O7S/c1-8-12(13(17)16(3)14(18)15(8)2)24(19,20)23-9-4-5-10-11(6-9)22-7-21-10/h4-6H,7H2,1-3H3.
What are the key properties of 1,3-benzodioxol-5-yl 1,3,4-trimethyl-2,6-dioxopyrimidine-5-sulfonate?
1,3-benzodioxol-5-yl 1,3,4-trimethyl-2,6-dioxopyrimidine-5-sulfonate has a molecular weight of 354.34 g/mol, XLogP of -0.11, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzodioxol-5-yl 1,3,4-trimethyl-2,6-dioxopyrimidine-5-sulfonate is sourced from PubChem (CID 7475298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).