[2-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)-2-oxoethyl] 4-methylbenzenesulfonate

C19H18O6S — CID 87403047

IUPAC[2-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)-2-oxoethyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC(=O)C2=COC=C(C3=CC=CCC3)O2)cc1
InChIInChI=1S/C19H18O6S/c1-14-7-9-16(10-8-14)26(21,22)24-11-17(20)19-13-23-12-18(25-19)15-5-3-2-4-6-15/h2-3,5,7-10,12-13H,4,6,11H2,1H3
InChIKeyHQNGTLFKWQYDIP-UHFFFAOYSA-N
MW374.41 g/mol
LogP3.28
Rot. Bonds6

About [2-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)-2-oxoethyl] 4-methylbenzenesulfonate

[2-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)-2-oxoethyl] 4-methylbenzenesulfonate (PubChem CID 87403047) has the molecular formula C19H18O6S and a molecular weight of 374.41 g/mol. Its IUPAC name is [2-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)-2-oxoethyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[2-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)-2-oxoethyl] 4-methylbenzenesulfonate
PubChem CID87403047
Molecular FormulaC19H18O6S
Molecular Weight374.41 g/mol
Exact Mass374.08
IUPAC Name[2-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)-2-oxoethyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC(=O)C2=COC=C(C3=CC=CCC3)O2)cc1
InChIInChI=1S/C19H18O6S/c1-14-7-9-16(10-8-14)26(21,22)24-11-17(20)19-13-23-12-18(25-19)15-5-3-2-4-6-15/h2-3,5,7-10,12-13H,4,6,11H2,1H3
InChIKeyHQNGTLFKWQYDIP-UHFFFAOYSA-N
XLogP3.28
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.41
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 [2-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)-2-oxoethyl] 4-methylbenzenesulfonate?
The IUPAC name of [2-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)-2-oxoethyl] 4-methylbenzenesulfonate (CID 87403047) is [2-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)-2-oxoethyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [2-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)-2-oxoethyl] 4-methylbenzenesulfonate?
The canonical SMILES for [2-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)-2-oxoethyl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCC(=O)C2=COC=C(C3=CC=CCC3)O2)cc1.
What is the InChIKey of [2-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)-2-oxoethyl] 4-methylbenzenesulfonate?
The InChIKey is HQNGTLFKWQYDIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18O6S/c1-14-7-9-16(10-8-14)26(21,22)24-11-17(20)19-13-23-12-18(25-19)15-5-3-2-4-6-15/h2-3,5,7-10,12-13H,4,6,11H2,1H3.
What are the key properties of [2-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)-2-oxoethyl] 4-methylbenzenesulfonate?
[2-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)-2-oxoethyl] 4-methylbenzenesulfonate has a molecular weight of 374.41 g/mol, XLogP of 3.28, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)-2-oxoethyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 87403047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).