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

C17H16N2O5S — CID 7475308

IUPACnaphthalen-1-yl 1,3,4-trimethyl-2,6-dioxopyrimidine-5-sulfonate
SMILESCc1c(S(=O)(=O)Oc2cccc3ccccc23)c(=O)n(C)c(=O)n1C
InChIInChI=1S/C17H16N2O5S/c1-11-15(16(20)19(3)17(21)18(11)2)25(22,23)24-14-10-6-8-12-7-4-5-9-13(12)14/h4-10H,1-3H3
InChIKeyZJSPHWGNESOVRV-UHFFFAOYSA-N
MW360.39 g/mol
LogP1.31
Rot. Bonds3

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

naphthalen-1-yl 1,3,4-trimethyl-2,6-dioxopyrimidine-5-sulfonate (PubChem CID 7475308) has the molecular formula C17H16N2O5S and a molecular weight of 360.39 g/mol. Its IUPAC name is naphthalen-1-yl 1,3,4-trimethyl-2,6-dioxopyrimidine-5-sulfonate.

Molecular Properties

Compound Namenaphthalen-1-yl 1,3,4-trimethyl-2,6-dioxopyrimidine-5-sulfonate
PubChem CID7475308
Molecular FormulaC17H16N2O5S
Molecular Weight360.39 g/mol
Exact Mass360.08
IUPAC Namenaphthalen-1-yl 1,3,4-trimethyl-2,6-dioxopyrimidine-5-sulfonate
SMILESCc1c(S(=O)(=O)Oc2cccc3ccccc23)c(=O)n(C)c(=O)n1C
InChIInChI=1S/C17H16N2O5S/c1-11-15(16(20)19(3)17(21)18(11)2)25(22,23)24-14-10-6-8-12-7-4-5-9-13(12)14/h4-10H,1-3H3
InChIKeyZJSPHWGNESOVRV-UHFFFAOYSA-N
XLogP1.31
TPSA87.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.39
LogP ≤ 51.31
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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Frequently Asked Questions

What is the IUPAC name of naphthalen-1-yl 1,3,4-trimethyl-2,6-dioxopyrimidine-5-sulfonate?
The IUPAC name of naphthalen-1-yl 1,3,4-trimethyl-2,6-dioxopyrimidine-5-sulfonate (CID 7475308) is naphthalen-1-yl 1,3,4-trimethyl-2,6-dioxopyrimidine-5-sulfonate.
What is the SMILES notation for naphthalen-1-yl 1,3,4-trimethyl-2,6-dioxopyrimidine-5-sulfonate?
The canonical SMILES for naphthalen-1-yl 1,3,4-trimethyl-2,6-dioxopyrimidine-5-sulfonate is Cc1c(S(=O)(=O)Oc2cccc3ccccc23)c(=O)n(C)c(=O)n1C.
What is the InChIKey of naphthalen-1-yl 1,3,4-trimethyl-2,6-dioxopyrimidine-5-sulfonate?
The InChIKey is ZJSPHWGNESOVRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O5S/c1-11-15(16(20)19(3)17(21)18(11)2)25(22,23)24-14-10-6-8-12-7-4-5-9-13(12)14/h4-10H,1-3H3.
What are the key properties of naphthalen-1-yl 1,3,4-trimethyl-2,6-dioxopyrimidine-5-sulfonate?
naphthalen-1-yl 1,3,4-trimethyl-2,6-dioxopyrimidine-5-sulfonate has a molecular weight of 360.39 g/mol, XLogP of 1.31, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for naphthalen-1-yl 1,3,4-trimethyl-2,6-dioxopyrimidine-5-sulfonate is sourced from PubChem (CID 7475308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).