5-(4-methoxyphenyl)-6-sulfonylcyclohexa-1,3-diene-1-carbaldehyde

C14H12O4S — CID 173297310

IUPAC5-(4-methoxyphenyl)-6-sulfonylcyclohexa-1,3-diene-1-carbaldehyde
SMILESCOc1ccc(C2C=CC=C(C=O)C2=S(=O)=O)cc1
InChIInChI=1S/C14H12O4S/c1-18-12-7-5-10(6-8-12)13-4-2-3-11(9-15)14(13)19(16)17/h2-9,13H,1H3
InChIKeyQISIXUSETVJEPW-UHFFFAOYSA-N
MW276.31 g/mol
LogP1.53
Rot. Bonds3

About 5-(4-methoxyphenyl)-6-sulfonylcyclohexa-1,3-diene-1-carbaldehyde

5-(4-methoxyphenyl)-6-sulfonylcyclohexa-1,3-diene-1-carbaldehyde (PubChem CID 173297310) has the molecular formula C14H12O4S and a molecular weight of 276.31 g/mol. Its IUPAC name is 5-(4-methoxyphenyl)-6-sulfonylcyclohexa-1,3-diene-1-carbaldehyde.

Molecular Properties

Compound Name5-(4-methoxyphenyl)-6-sulfonylcyclohexa-1,3-diene-1-carbaldehyde
PubChem CID173297310
Molecular FormulaC14H12O4S
Molecular Weight276.31 g/mol
Exact Mass276.05
IUPAC Name5-(4-methoxyphenyl)-6-sulfonylcyclohexa-1,3-diene-1-carbaldehyde
SMILESCOc1ccc(C2C=CC=C(C=O)C2=S(=O)=O)cc1
InChIInChI=1S/C14H12O4S/c1-18-12-7-5-10(6-8-12)13-4-2-3-11(9-15)14(13)19(16)17/h2-9,13H,1H3
InChIKeyQISIXUSETVJEPW-UHFFFAOYSA-N
XLogP1.53
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.31
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(4-methoxyphenyl)-6-sulfonylcyclohexa-1,3-diene-1-carbaldehyde?
The IUPAC name of 5-(4-methoxyphenyl)-6-sulfonylcyclohexa-1,3-diene-1-carbaldehyde (CID 173297310) is 5-(4-methoxyphenyl)-6-sulfonylcyclohexa-1,3-diene-1-carbaldehyde.
What is the SMILES notation for 5-(4-methoxyphenyl)-6-sulfonylcyclohexa-1,3-diene-1-carbaldehyde?
The canonical SMILES for 5-(4-methoxyphenyl)-6-sulfonylcyclohexa-1,3-diene-1-carbaldehyde is COc1ccc(C2C=CC=C(C=O)C2=S(=O)=O)cc1.
What is the InChIKey of 5-(4-methoxyphenyl)-6-sulfonylcyclohexa-1,3-diene-1-carbaldehyde?
The InChIKey is QISIXUSETVJEPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12O4S/c1-18-12-7-5-10(6-8-12)13-4-2-3-11(9-15)14(13)19(16)17/h2-9,13H,1H3.
What are the key properties of 5-(4-methoxyphenyl)-6-sulfonylcyclohexa-1,3-diene-1-carbaldehyde?
5-(4-methoxyphenyl)-6-sulfonylcyclohexa-1,3-diene-1-carbaldehyde has a molecular weight of 276.31 g/mol, XLogP of 1.53, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methoxyphenyl)-6-sulfonylcyclohexa-1,3-diene-1-carbaldehyde is sourced from PubChem (CID 173297310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).