4-ethyl-6-sulfonylcyclohexa-2,4-dien-1-ol

C8H10O3S — CID 88778311

IUPAC4-ethyl-6-sulfonylcyclohexa-2,4-dien-1-ol
SMILESCCC1=CC(=S(=O)=O)C(O)C=C1
InChIInChI=1S/C8H10O3S/c1-2-6-3-4-7(9)8(5-6)12(10)11/h3-5,7,9H,2H2,1H3
InChIKeyPRIRNBBGORYIPC-UHFFFAOYSA-N
MW186.23 g/mol
LogP0.31
Rot. Bonds1

About 4-ethyl-6-sulfonylcyclohexa-2,4-dien-1-ol

4-ethyl-6-sulfonylcyclohexa-2,4-dien-1-ol (PubChem CID 88778311) has the molecular formula C8H10O3S and a molecular weight of 186.23 g/mol. Its IUPAC name is 4-ethyl-6-sulfonylcyclohexa-2,4-dien-1-ol.

Molecular Properties

Compound Name4-ethyl-6-sulfonylcyclohexa-2,4-dien-1-ol
PubChem CID88778311
Molecular FormulaC8H10O3S
Molecular Weight186.23 g/mol
Exact Mass186.04
IUPAC Name4-ethyl-6-sulfonylcyclohexa-2,4-dien-1-ol
SMILESCCC1=CC(=S(=O)=O)C(O)C=C1
InChIInChI=1S/C8H10O3S/c1-2-6-3-4-7(9)8(5-6)12(10)11/h3-5,7,9H,2H2,1H3
InChIKeyPRIRNBBGORYIPC-UHFFFAOYSA-N
XLogP0.31
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.23
LogP ≤ 50.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-6-sulfonylcyclohexa-2,4-dien-1-ol?
The IUPAC name of 4-ethyl-6-sulfonylcyclohexa-2,4-dien-1-ol (CID 88778311) is 4-ethyl-6-sulfonylcyclohexa-2,4-dien-1-ol.
What is the SMILES notation for 4-ethyl-6-sulfonylcyclohexa-2,4-dien-1-ol?
The canonical SMILES for 4-ethyl-6-sulfonylcyclohexa-2,4-dien-1-ol is CCC1=CC(=S(=O)=O)C(O)C=C1.
What is the InChIKey of 4-ethyl-6-sulfonylcyclohexa-2,4-dien-1-ol?
The InChIKey is PRIRNBBGORYIPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O3S/c1-2-6-3-4-7(9)8(5-6)12(10)11/h3-5,7,9H,2H2,1H3.
What are the key properties of 4-ethyl-6-sulfonylcyclohexa-2,4-dien-1-ol?
4-ethyl-6-sulfonylcyclohexa-2,4-dien-1-ol has a molecular weight of 186.23 g/mol, XLogP of 0.31, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-6-sulfonylcyclohexa-2,4-dien-1-ol is sourced from PubChem (CID 88778311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).