1-(6-fluoro-1-methylcyclohexa-2,4-dien-1-yl)sulfonylethanol

C9H13FO3S — CID 140988573

IUPAC1-(6-fluoro-1-methylcyclohexa-2,4-dien-1-yl)sulfonylethanol
SMILESCC(O)S(=O)(=O)C1(C)C=CC=CC1F
InChIInChI=1S/C9H13FO3S/c1-7(11)14(12,13)9(2)6-4-3-5-8(9)10/h3-8,11H,1-2H3
InChIKeyMDHMQOBYRREFBD-UHFFFAOYSA-N
MW220.26 g/mol
LogP0.96
Rot. Bonds2

About 1-(6-fluoro-1-methylcyclohexa-2,4-dien-1-yl)sulfonylethanol

1-(6-fluoro-1-methylcyclohexa-2,4-dien-1-yl)sulfonylethanol (PubChem CID 140988573) has the molecular formula C9H13FO3S and a molecular weight of 220.26 g/mol. Its IUPAC name is 1-(6-fluoro-1-methylcyclohexa-2,4-dien-1-yl)sulfonylethanol.

Molecular Properties

Compound Name1-(6-fluoro-1-methylcyclohexa-2,4-dien-1-yl)sulfonylethanol
PubChem CID140988573
Molecular FormulaC9H13FO3S
Molecular Weight220.26 g/mol
Exact Mass220.06
IUPAC Name1-(6-fluoro-1-methylcyclohexa-2,4-dien-1-yl)sulfonylethanol
SMILESCC(O)S(=O)(=O)C1(C)C=CC=CC1F
InChIInChI=1S/C9H13FO3S/c1-7(11)14(12,13)9(2)6-4-3-5-8(9)10/h3-8,11H,1-2H3
InChIKeyMDHMQOBYRREFBD-UHFFFAOYSA-N
XLogP0.96
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.26
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3-Fluoro-4-methyl-4-methylsulfonylcyclohexa-1,5-dien-1-yl)methanol
CID 156393102
2-[(5-Fluorocyclohexa-1,5-dien-1-yl)methylsulfinyl]ethyl methanesulfinate
CID 144568273
2-Chloro-1-(1-methylcyclohexa-2,4-dien-1-yl)sulfonylethanol
CID 140976804
2-Cyclohexa-1,5-dien-1-ylsulfonylethanol
CID 141101509
1-(1,6-Dimethylcyclohexa-2,4-dien-1-yl)sulfonylethane-1,2-diol
CID 141326929
5-(2-Methoxyethylsulfonyl)-5-methylcyclohexa-1,3-diene
CID 153521856

Frequently Asked Questions

What is the IUPAC name of 1-(6-fluoro-1-methylcyclohexa-2,4-dien-1-yl)sulfonylethanol?
The IUPAC name of 1-(6-fluoro-1-methylcyclohexa-2,4-dien-1-yl)sulfonylethanol (CID 140988573) is 1-(6-fluoro-1-methylcyclohexa-2,4-dien-1-yl)sulfonylethanol.
What is the SMILES notation for 1-(6-fluoro-1-methylcyclohexa-2,4-dien-1-yl)sulfonylethanol?
The canonical SMILES for 1-(6-fluoro-1-methylcyclohexa-2,4-dien-1-yl)sulfonylethanol is CC(O)S(=O)(=O)C1(C)C=CC=CC1F.
What is the InChIKey of 1-(6-fluoro-1-methylcyclohexa-2,4-dien-1-yl)sulfonylethanol?
The InChIKey is MDHMQOBYRREFBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13FO3S/c1-7(11)14(12,13)9(2)6-4-3-5-8(9)10/h3-8,11H,1-2H3.
What are the key properties of 1-(6-fluoro-1-methylcyclohexa-2,4-dien-1-yl)sulfonylethanol?
1-(6-fluoro-1-methylcyclohexa-2,4-dien-1-yl)sulfonylethanol has a molecular weight of 220.26 g/mol, XLogP of 0.96, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-fluoro-1-methylcyclohexa-2,4-dien-1-yl)sulfonylethanol is sourced from PubChem (CID 140988573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).