2-fluoro-1,5-dimethyl-4-methylsulfonylcyclohexa-1,3-diene

C9H13FO2S — CID 91244477

IUPAC2-fluoro-1,5-dimethyl-4-methylsulfonylcyclohexa-1,3-diene
SMILESCC1=C(F)C=C(S(C)(=O)=O)C(C)C1
InChIInChI=1S/C9H13FO2S/c1-6-4-7(2)9(5-8(6)10)13(3,11)12/h5,7H,4H2,1-3H3
InChIKeyQIMKYSMGMYYZKP-UHFFFAOYSA-N
MW204.27 g/mol
LogP2.20
Rot. Bonds1

About 2-fluoro-1,5-dimethyl-4-methylsulfonylcyclohexa-1,3-diene

2-fluoro-1,5-dimethyl-4-methylsulfonylcyclohexa-1,3-diene (PubChem CID 91244477) has the molecular formula C9H13FO2S and a molecular weight of 204.27 g/mol. Its IUPAC name is 2-fluoro-1,5-dimethyl-4-methylsulfonylcyclohexa-1,3-diene.

Molecular Properties

Compound Name2-fluoro-1,5-dimethyl-4-methylsulfonylcyclohexa-1,3-diene
PubChem CID91244477
Molecular FormulaC9H13FO2S
Molecular Weight204.27 g/mol
Exact Mass204.06
IUPAC Name2-fluoro-1,5-dimethyl-4-methylsulfonylcyclohexa-1,3-diene
SMILESCC1=C(F)C=C(S(C)(=O)=O)C(C)C1
InChIInChI=1S/C9H13FO2S/c1-6-4-7(2)9(5-8(6)10)13(3,11)12/h5,7H,4H2,1-3H3
InChIKeyQIMKYSMGMYYZKP-UHFFFAOYSA-N
XLogP2.20
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.27
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-Methylsulfonyl-5-(trifluoromethyl)cyclohexa-1,3-diene
CID 70892344
1-Methyl-4-(trifluoromethylsulfonyl)cyclohexa-1,3-diene
CID 71018104
5-Methylsulfonyl-2-propan-2-yl-1-(trifluoromethyl)cyclohexa-1,3-diene
CID 71156549
1,3,5-Trimethylcyclohexa-2,4-diene-1-sulfonyl fluoride
CID 88606925
2-Fluoro-5-(methylsulfonylmethyl)cyclohexa-1,3-diene
CID 89073508
1-Methylsulfonyl-2-(trifluoromethyl)cyclohexa-1,3-diene
CID 90826503
1-Fluoro-6-methyl-3-methylsulfonylocta-2,4-diene
CID 91149935
6-(Ethylsulfonylmethyl)-2-fluorocyclohexa-1,3-diene
CID 91585917
5-Ethyl-4-fluoro-2-methyl-7-methylsulfonylhepta-2,4-diene
CID 123598096
(3Z,5Z,8E)-10-ethylsulfonyl-4-(3-fluoro-2-methylpropyl)deca-1,3,5,8-tetraene
CID 129313854
(2Z,4Z)-2-fluoro-6-methylidene-3-methylsulfonylocta-2,4-diene
CID 132002686
4-Fluoro-5-methyl-1-methylsulfinylcyclohexa-1,3-diene
CID 141769246

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-1,5-dimethyl-4-methylsulfonylcyclohexa-1,3-diene?
The IUPAC name of 2-fluoro-1,5-dimethyl-4-methylsulfonylcyclohexa-1,3-diene (CID 91244477) is 2-fluoro-1,5-dimethyl-4-methylsulfonylcyclohexa-1,3-diene.
What is the SMILES notation for 2-fluoro-1,5-dimethyl-4-methylsulfonylcyclohexa-1,3-diene?
The canonical SMILES for 2-fluoro-1,5-dimethyl-4-methylsulfonylcyclohexa-1,3-diene is CC1=C(F)C=C(S(C)(=O)=O)C(C)C1.
What is the InChIKey of 2-fluoro-1,5-dimethyl-4-methylsulfonylcyclohexa-1,3-diene?
The InChIKey is QIMKYSMGMYYZKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13FO2S/c1-6-4-7(2)9(5-8(6)10)13(3,11)12/h5,7H,4H2,1-3H3.
What are the key properties of 2-fluoro-1,5-dimethyl-4-methylsulfonylcyclohexa-1,3-diene?
2-fluoro-1,5-dimethyl-4-methylsulfonylcyclohexa-1,3-diene has a molecular weight of 204.27 g/mol, XLogP of 2.20, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-1,5-dimethyl-4-methylsulfonylcyclohexa-1,3-diene is sourced from PubChem (CID 91244477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).