1-(difluoromethylsulfonyl)-4-methylcyclohexa-1,3-diene

C8H10F2O2S — CID 163903338

IUPAC1-(difluoromethylsulfonyl)-4-methylcyclohexa-1,3-diene
SMILESCC1=CC=C(S(=O)(=O)C(F)F)CC1
InChIInChI=1S/C8H10F2O2S/c1-6-2-4-7(5-3-6)13(11,12)8(9)10/h2,4,8H,3,5H2,1H3
InChIKeyQLTQDSAWIQGHCQ-UHFFFAOYSA-N
MW208.23 g/mol
LogP2.25
Rot. Bonds2

About 1-(difluoromethylsulfonyl)-4-methylcyclohexa-1,3-diene

1-(difluoromethylsulfonyl)-4-methylcyclohexa-1,3-diene (PubChem CID 163903338) has the molecular formula C8H10F2O2S and a molecular weight of 208.23 g/mol. Its IUPAC name is 1-(difluoromethylsulfonyl)-4-methylcyclohexa-1,3-diene.

Molecular Properties

Compound Name1-(difluoromethylsulfonyl)-4-methylcyclohexa-1,3-diene
PubChem CID163903338
Molecular FormulaC8H10F2O2S
Molecular Weight208.23 g/mol
Exact Mass208.04
IUPAC Name1-(difluoromethylsulfonyl)-4-methylcyclohexa-1,3-diene
SMILESCC1=CC=C(S(=O)(=O)C(F)F)CC1
InChIInChI=1S/C8H10F2O2S/c1-6-2-4-7(5-3-6)13(11,12)8(9)10/h2,4,8H,3,5H2,1H3
InChIKeyQLTQDSAWIQGHCQ-UHFFFAOYSA-N
XLogP2.25
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.23
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

Methyl tetrafluorocyclohexadienyl sulfone
CID 129746768
(E,E)-(3,7,11-Trimethyl-2,6,10-dodecatrienyl) (trifluoromethyl)sulfone
CID 10914716
3,7,11-Trimethyl-1-(trifluoromethylsulfonyl)dodeca-2,6,10-triene
CID 54484816
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
3,5-Difluoro-1-methylsulfonylcyclohexa-1,3-diene
CID 89073523
2,5-Difluoro-1-methylsulfonylcyclohexa-1,3-diene
CID 89073524
(2E,4Z)-4-methyl-2-(trifluoromethylsulfonyl)hexa-2,4-diene
CID 89311801
5-Methyl-2-(trifluoromethylsulfonyl)cyclohexa-1,3-diene
CID 89965459
2-Methylsulfonyl-4-(trifluoromethyl)cyclohepta-1,3,5-triene
CID 90191915
1-Methylsulfonyl-2-(trifluoromethyl)cyclohexa-1,3-diene
CID 90826503

Frequently Asked Questions

What is the IUPAC name of 1-(difluoromethylsulfonyl)-4-methylcyclohexa-1,3-diene?
The IUPAC name of 1-(difluoromethylsulfonyl)-4-methylcyclohexa-1,3-diene (CID 163903338) is 1-(difluoromethylsulfonyl)-4-methylcyclohexa-1,3-diene.
What is the SMILES notation for 1-(difluoromethylsulfonyl)-4-methylcyclohexa-1,3-diene?
The canonical SMILES for 1-(difluoromethylsulfonyl)-4-methylcyclohexa-1,3-diene is CC1=CC=C(S(=O)(=O)C(F)F)CC1.
What is the InChIKey of 1-(difluoromethylsulfonyl)-4-methylcyclohexa-1,3-diene?
The InChIKey is QLTQDSAWIQGHCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10F2O2S/c1-6-2-4-7(5-3-6)13(11,12)8(9)10/h2,4,8H,3,5H2,1H3.
What are the key properties of 1-(difluoromethylsulfonyl)-4-methylcyclohexa-1,3-diene?
1-(difluoromethylsulfonyl)-4-methylcyclohexa-1,3-diene has a molecular weight of 208.23 g/mol, XLogP of 2.25, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(difluoromethylsulfonyl)-4-methylcyclohexa-1,3-diene is sourced from PubChem (CID 163903338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).