[2,6-difluoro-4-methyl-4-(methylsulfonimidoyl)cyclohexa-1,5-dien-1-yl]methanol

C9H13F2NO2S — CID 163795965

IUPAC[2,6-difluoro-4-methyl-4-(methylsulfonimidoyl)cyclohexa-1,5-dien-1-yl]methanol
SMILES[H]N=S(C)(=O)C1(C)C=C(F)C(CO)=C(F)C1
InChIInChI=1S/C9H13F2NO2S/c1-9(15(2,12)14)3-7(10)6(5-13)8(11)4-9/h3,12-13H,4-5H2,1-2H3
InChIKeyNAUOBOOPLIEGAN-UHFFFAOYSA-N
MW237.27 g/mol
LogP1.89
Rot. Bonds2

About [2,6-difluoro-4-methyl-4-(methylsulfonimidoyl)cyclohexa-1,5-dien-1-yl]methanol

[2,6-difluoro-4-methyl-4-(methylsulfonimidoyl)cyclohexa-1,5-dien-1-yl]methanol (PubChem CID 163795965) has the molecular formula C9H13F2NO2S and a molecular weight of 237.27 g/mol. Its IUPAC name is [2,6-difluoro-4-methyl-4-(methylsulfonimidoyl)cyclohexa-1,5-dien-1-yl]methanol.

Molecular Properties

Compound Name[2,6-difluoro-4-methyl-4-(methylsulfonimidoyl)cyclohexa-1,5-dien-1-yl]methanol
PubChem CID163795965
Molecular FormulaC9H13F2NO2S
Molecular Weight237.27 g/mol
Exact Mass237.06
IUPAC Name[2,6-difluoro-4-methyl-4-(methylsulfonimidoyl)cyclohexa-1,5-dien-1-yl]methanol
SMILES[H]N=S(C)(=O)C1(C)C=C(F)C(CO)=C(F)C1
InChIInChI=1S/C9H13F2NO2S/c1-9(15(2,12)14)3-7(10)6(5-13)8(11)4-9/h3,12-13H,4-5H2,1-2H3
InChIKeyNAUOBOOPLIEGAN-UHFFFAOYSA-N
XLogP1.89
TPSA61.15 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.27
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3-Fluoro-4-methyl-4-methylsulfonylcyclohexa-1,5-dien-1-yl)methanol
CID 156393102
(2,6-Difluoro-4-methyl-4-methylsulfanylcyclohexa-1,5-dien-1-yl)methanol
CID 163521374

Frequently Asked Questions

What is the IUPAC name of [2,6-difluoro-4-methyl-4-(methylsulfonimidoyl)cyclohexa-1,5-dien-1-yl]methanol?
The IUPAC name of [2,6-difluoro-4-methyl-4-(methylsulfonimidoyl)cyclohexa-1,5-dien-1-yl]methanol (CID 163795965) is [2,6-difluoro-4-methyl-4-(methylsulfonimidoyl)cyclohexa-1,5-dien-1-yl]methanol.
What is the SMILES notation for [2,6-difluoro-4-methyl-4-(methylsulfonimidoyl)cyclohexa-1,5-dien-1-yl]methanol?
The canonical SMILES for [2,6-difluoro-4-methyl-4-(methylsulfonimidoyl)cyclohexa-1,5-dien-1-yl]methanol is [H]N=S(C)(=O)C1(C)C=C(F)C(CO)=C(F)C1.
What is the InChIKey of [2,6-difluoro-4-methyl-4-(methylsulfonimidoyl)cyclohexa-1,5-dien-1-yl]methanol?
The InChIKey is NAUOBOOPLIEGAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F2NO2S/c1-9(15(2,12)14)3-7(10)6(5-13)8(11)4-9/h3,12-13H,4-5H2,1-2H3.
What are the key properties of [2,6-difluoro-4-methyl-4-(methylsulfonimidoyl)cyclohexa-1,5-dien-1-yl]methanol?
[2,6-difluoro-4-methyl-4-(methylsulfonimidoyl)cyclohexa-1,5-dien-1-yl]methanol has a molecular weight of 237.27 g/mol, XLogP of 1.89, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2,6-difluoro-4-methyl-4-(methylsulfonimidoyl)cyclohexa-1,5-dien-1-yl]methanol is sourced from PubChem (CID 163795965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).