4-[2-(4-formyl-6-sulfonylcyclohexa-2,4-dien-1-yl)ethyl]-3-sulfonylcyclohexa-1,5-diene-1-carbaldehyde

C16H14O6S2 — CID 88663768

IUPAC4-[2-(4-formyl-6-sulfonylcyclohexa-2,4-dien-1-yl)ethyl]-3-sulfonylcyclohexa-1,5-diene-1-carbaldehyde
SMILESO=CC1=CC(=S(=O)=O)C(CCC2C=CC(C=O)=CC2=S(=O)=O)C=C1
InChIInChI=1S/C16H14O6S2/c17-9-11-1-3-13(15(7-11)23(19)20)5-6-14-4-2-12(10-18)8-16(14)24(21)22/h1-4,7-10,13-14H,5-6H2
InChIKeySALTYUFMHHUSCU-UHFFFAOYSA-N
MW366.42 g/mol
LogP0.49
Rot. Bonds5

About 4-[2-(4-formyl-6-sulfonylcyclohexa-2,4-dien-1-yl)ethyl]-3-sulfonylcyclohexa-1,5-diene-1-carbaldehyde

4-[2-(4-formyl-6-sulfonylcyclohexa-2,4-dien-1-yl)ethyl]-3-sulfonylcyclohexa-1,5-diene-1-carbaldehyde (PubChem CID 88663768) has the molecular formula C16H14O6S2 and a molecular weight of 366.42 g/mol. Its IUPAC name is 4-[2-(4-formyl-6-sulfonylcyclohexa-2,4-dien-1-yl)ethyl]-3-sulfonylcyclohexa-1,5-diene-1-carbaldehyde.

Molecular Properties

Compound Name4-[2-(4-formyl-6-sulfonylcyclohexa-2,4-dien-1-yl)ethyl]-3-sulfonylcyclohexa-1,5-diene-1-carbaldehyde
PubChem CID88663768
Molecular FormulaC16H14O6S2
Molecular Weight366.42 g/mol
Exact Mass366.02
IUPAC Name4-[2-(4-formyl-6-sulfonylcyclohexa-2,4-dien-1-yl)ethyl]-3-sulfonylcyclohexa-1,5-diene-1-carbaldehyde
SMILESO=CC1=CC(=S(=O)=O)C(CCC2C=CC(C=O)=CC2=S(=O)=O)C=C1
InChIInChI=1S/C16H14O6S2/c17-9-11-1-3-13(15(7-11)23(19)20)5-6-14-4-2-12(10-18)8-16(14)24(21)22/h1-4,7-10,13-14H,5-6H2
InChIKeySALTYUFMHHUSCU-UHFFFAOYSA-N
XLogP0.49
TPSA102.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 50.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 4-[2-(4-formyl-6-sulfonylcyclohexa-2,4-dien-1-yl)ethyl]-3-sulfonylcyclohexa-1,5-diene-1-carbaldehyde?
The IUPAC name of 4-[2-(4-formyl-6-sulfonylcyclohexa-2,4-dien-1-yl)ethyl]-3-sulfonylcyclohexa-1,5-diene-1-carbaldehyde (CID 88663768) is 4-[2-(4-formyl-6-sulfonylcyclohexa-2,4-dien-1-yl)ethyl]-3-sulfonylcyclohexa-1,5-diene-1-carbaldehyde.
What is the SMILES notation for 4-[2-(4-formyl-6-sulfonylcyclohexa-2,4-dien-1-yl)ethyl]-3-sulfonylcyclohexa-1,5-diene-1-carbaldehyde?
The canonical SMILES for 4-[2-(4-formyl-6-sulfonylcyclohexa-2,4-dien-1-yl)ethyl]-3-sulfonylcyclohexa-1,5-diene-1-carbaldehyde is O=CC1=CC(=S(=O)=O)C(CCC2C=CC(C=O)=CC2=S(=O)=O)C=C1.
What is the InChIKey of 4-[2-(4-formyl-6-sulfonylcyclohexa-2,4-dien-1-yl)ethyl]-3-sulfonylcyclohexa-1,5-diene-1-carbaldehyde?
The InChIKey is SALTYUFMHHUSCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14O6S2/c17-9-11-1-3-13(15(7-11)23(19)20)5-6-14-4-2-12(10-18)8-16(14)24(21)22/h1-4,7-10,13-14H,5-6H2.
What are the key properties of 4-[2-(4-formyl-6-sulfonylcyclohexa-2,4-dien-1-yl)ethyl]-3-sulfonylcyclohexa-1,5-diene-1-carbaldehyde?
4-[2-(4-formyl-6-sulfonylcyclohexa-2,4-dien-1-yl)ethyl]-3-sulfonylcyclohexa-1,5-diene-1-carbaldehyde has a molecular weight of 366.42 g/mol, XLogP of 0.49, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-formyl-6-sulfonylcyclohexa-2,4-dien-1-yl)ethyl]-3-sulfonylcyclohexa-1,5-diene-1-carbaldehyde is sourced from PubChem (CID 88663768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).