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2-cyclohexa-1,5-dien-1-ylsulfonylethanol

C8H12O3S — CID 141101509

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC2-cyclohexa-1,5-dien-1-ylsulfonylethanol
SMILESO=S(=O)(CCO)C1=CCCC=C1
InChIInChI=1S/C8H12O3S/c9-6-7-12(10,11)8-4-2-1-3-5-8/h2,4-5,9H,1,3,6-7H2
InChIKeyYVGXQBKUNHWONO-UHFFFAOYSA-N
MW188.25 g/mol
LogP0.63
Rot. Bonds3

About 2-cyclohexa-1,5-dien-1-ylsulfonylethanol

2-cyclohexa-1,5-dien-1-ylsulfonylethanol (PubChem CID 141101509) has the molecular formula C8H12O3S and a molecular weight of 188.25 g/mol. Its IUPAC name is 2-cyclohexa-1,5-dien-1-ylsulfonylethanol.

Molecular Properties

Compound Name2-cyclohexa-1,5-dien-1-ylsulfonylethanol
PubChem CID141101509
Molecular FormulaC8H12O3S
Molecular Weight188.25 g/mol
Exact Mass188.05
IUPAC Name2-cyclohexa-1,5-dien-1-ylsulfonylethanol
SMILESO=S(=O)(CCO)C1=CCCC=C1
InChIInChI=1S/C8H12O3S/c9-6-7-12(10,11)8-4-2-1-3-5-8/h2,4-5,9H,1,3,6-7H2
InChIKeyYVGXQBKUNHWONO-UHFFFAOYSA-N
XLogP0.63
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.25
LogP ≤ 50.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-cyclohexa-1,5-dien-1-ylsulfonylethanol?
The IUPAC name of 2-cyclohexa-1,5-dien-1-ylsulfonylethanol (CID 141101509) is 2-cyclohexa-1,5-dien-1-ylsulfonylethanol.
What is the SMILES notation for 2-cyclohexa-1,5-dien-1-ylsulfonylethanol?
The canonical SMILES for 2-cyclohexa-1,5-dien-1-ylsulfonylethanol is O=S(=O)(CCO)C1=CCCC=C1.
What is the InChIKey of 2-cyclohexa-1,5-dien-1-ylsulfonylethanol?
The InChIKey is YVGXQBKUNHWONO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O3S/c9-6-7-12(10,11)8-4-2-1-3-5-8/h2,4-5,9H,1,3,6-7H2.
What are the key properties of 2-cyclohexa-1,5-dien-1-ylsulfonylethanol?
2-cyclohexa-1,5-dien-1-ylsulfonylethanol has a molecular weight of 188.25 g/mol, XLogP of 0.63, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexa-1,5-dien-1-ylsulfonylethanol is sourced from PubChem (CID 141101509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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Sources

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