7-fluoro-3-methyl-2-methylsulfonylcyclohepta-1,3,5-triene

C9H11FO2S — CID 142083373

IUPAC7-fluoro-3-methyl-2-methylsulfonylcyclohepta-1,3,5-triene
SMILESCC1=CC=CC(F)C=C1S(C)(=O)=O
InChIInChI=1S/C9H11FO2S/c1-7-4-3-5-8(10)6-9(7)13(2,11)12/h3-6,8H,1-2H3
InChIKeyRRMRNSZCHLVXKC-UHFFFAOYSA-N
MW202.25 g/mol
LogP1.77
Rot. Bonds1

About 7-fluoro-3-methyl-2-methylsulfonylcyclohepta-1,3,5-triene

7-fluoro-3-methyl-2-methylsulfonylcyclohepta-1,3,5-triene (PubChem CID 142083373) has the molecular formula C9H11FO2S and a molecular weight of 202.25 g/mol. Its IUPAC name is 7-fluoro-3-methyl-2-methylsulfonylcyclohepta-1,3,5-triene.

Molecular Properties

Compound Name7-fluoro-3-methyl-2-methylsulfonylcyclohepta-1,3,5-triene
PubChem CID142083373
Molecular FormulaC9H11FO2S
Molecular Weight202.25 g/mol
Exact Mass202.05
IUPAC Name7-fluoro-3-methyl-2-methylsulfonylcyclohepta-1,3,5-triene
SMILESCC1=CC=CC(F)C=C1S(C)(=O)=O
InChIInChI=1S/C9H11FO2S/c1-7-4-3-5-8(10)6-9(7)13(2,11)12/h3-6,8H,1-2H3
InChIKeyRRMRNSZCHLVXKC-UHFFFAOYSA-N
XLogP1.77
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.25
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(3E)-4-methyl-3-(3-methylbut-2-enylidene)thiophene 1,1-dioxide
CID 5469713
1-Flourophenyl methyl sulfone
CID 69311758
(3E)-4-(difluoromethylsulfonyl)hexa-1,3-diene
CID 88559458
2-Fluoro-5-(methylsulfonylmethyl)cyclohexa-1,3-diene
CID 89073508
6-Fluoro-1-methylsulfonylcyclohexa-1,3-diene
CID 89073534
5-Fluoro-1-methylsulfonylcyclohexa-1,3-diene
CID 89073615
(2E,4Z)-4-methyl-2-(trifluoromethylsulfonyl)hexa-2,4-diene
CID 89311801
2-Methylsulfonyl-4-(trifluoromethyl)cyclohepta-1,3,5-triene
CID 90191915
1-Methylsulfonyl-2-(trifluoromethyl)cyclohexa-1,3-diene
CID 90826503
3-Fluoro-7,7-dimethyl-2-methylsulfonylcyclohepta-1,3,5-triene
CID 90863000
6-Ethyl-7-fluoro-3-methylsulfonylocta-1,2,4,6-tetraene
CID 91157263
5-Methylsulfonyl-2-(trifluoromethyl)cyclohexa-1,3-diene
CID 91611796

Frequently Asked Questions

What is the IUPAC name of 7-fluoro-3-methyl-2-methylsulfonylcyclohepta-1,3,5-triene?
The IUPAC name of 7-fluoro-3-methyl-2-methylsulfonylcyclohepta-1,3,5-triene (CID 142083373) is 7-fluoro-3-methyl-2-methylsulfonylcyclohepta-1,3,5-triene.
What is the SMILES notation for 7-fluoro-3-methyl-2-methylsulfonylcyclohepta-1,3,5-triene?
The canonical SMILES for 7-fluoro-3-methyl-2-methylsulfonylcyclohepta-1,3,5-triene is CC1=CC=CC(F)C=C1S(C)(=O)=O.
What is the InChIKey of 7-fluoro-3-methyl-2-methylsulfonylcyclohepta-1,3,5-triene?
The InChIKey is RRMRNSZCHLVXKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11FO2S/c1-7-4-3-5-8(10)6-9(7)13(2,11)12/h3-6,8H,1-2H3.
What are the key properties of 7-fluoro-3-methyl-2-methylsulfonylcyclohepta-1,3,5-triene?
7-fluoro-3-methyl-2-methylsulfonylcyclohepta-1,3,5-triene has a molecular weight of 202.25 g/mol, XLogP of 1.77, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-3-methyl-2-methylsulfonylcyclohepta-1,3,5-triene is sourced from PubChem (CID 142083373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).