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

C7H8O3S — CID 87999349

IUPAC4-methyl-6-sulfonylcyclohexa-2,4-dien-1-ol
SMILESCC1=CC(=S(=O)=O)C(O)C=C1
InChIInChI=1S/C7H8O3S/c1-5-2-3-6(8)7(4-5)11(9)10/h2-4,6,8H,1H3
InChIKeyVTBBNVSADTUMMQ-UHFFFAOYSA-N
MW172.21 g/mol
LogP-0.09
Rot. Bonds

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

4-methyl-6-sulfonylcyclohexa-2,4-dien-1-ol (PubChem CID 87999349) has the molecular formula C7H8O3S and a molecular weight of 172.21 g/mol. Its IUPAC name is 4-methyl-6-sulfonylcyclohexa-2,4-dien-1-ol.

Molecular Properties

Compound Name4-methyl-6-sulfonylcyclohexa-2,4-dien-1-ol
PubChem CID87999349
Molecular FormulaC7H8O3S
Molecular Weight172.21 g/mol
Exact Mass172.02
IUPAC Name4-methyl-6-sulfonylcyclohexa-2,4-dien-1-ol
SMILESCC1=CC(=S(=O)=O)C(O)C=C1
InChIInChI=1S/C7H8O3S/c1-5-2-3-6(8)7(4-5)11(9)10/h2-4,6,8H,1H3
InChIKeyVTBBNVSADTUMMQ-UHFFFAOYSA-N
XLogP-0.09
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.21
LogP ≤ 5-0.09
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-methyl-6-sulfonylcyclohexa-2,4-dien-1-ol?
The IUPAC name of 4-methyl-6-sulfonylcyclohexa-2,4-dien-1-ol (CID 87999349) is 4-methyl-6-sulfonylcyclohexa-2,4-dien-1-ol.
What is the SMILES notation for 4-methyl-6-sulfonylcyclohexa-2,4-dien-1-ol?
The canonical SMILES for 4-methyl-6-sulfonylcyclohexa-2,4-dien-1-ol is CC1=CC(=S(=O)=O)C(O)C=C1.
What is the InChIKey of 4-methyl-6-sulfonylcyclohexa-2,4-dien-1-ol?
The InChIKey is VTBBNVSADTUMMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8O3S/c1-5-2-3-6(8)7(4-5)11(9)10/h2-4,6,8H,1H3.
What are the key properties of 4-methyl-6-sulfonylcyclohexa-2,4-dien-1-ol?
4-methyl-6-sulfonylcyclohexa-2,4-dien-1-ol has a molecular weight of 172.21 g/mol, XLogP of -0.09, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-6-sulfonylcyclohexa-2,4-dien-1-ol is sourced from PubChem (CID 87999349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).