9-butyl-10-fluoro-3-methylsulfonylcyclodeca-1,2,4,6,9-pentaene

C15H19FO2S — CID 91386725

IUPAC9-butyl-10-fluoro-3-methylsulfonylcyclodeca-1,2,4,6,9-pentaene
SMILESCCCCC1=C(F)C=C=C(S(C)(=O)=O)C=CC=CC1
InChIInChI=1S/C15H19FO2S/c1-3-4-8-13-9-6-5-7-10-14(19(2,17)18)11-12-15(13)16/h5-7,10,12H,3-4,8-9H2,1-2H3
InChIKeyYXXSLJDAYOAAHC-UHFFFAOYSA-N
MW282.38 g/mol
LogP4.00
Rot. Bonds4

About 9-butyl-10-fluoro-3-methylsulfonylcyclodeca-1,2,4,6,9-pentaene

9-butyl-10-fluoro-3-methylsulfonylcyclodeca-1,2,4,6,9-pentaene (PubChem CID 91386725) has the molecular formula C15H19FO2S and a molecular weight of 282.38 g/mol. Its IUPAC name is 9-butyl-10-fluoro-3-methylsulfonylcyclodeca-1,2,4,6,9-pentaene.

Molecular Properties

Compound Name9-butyl-10-fluoro-3-methylsulfonylcyclodeca-1,2,4,6,9-pentaene
PubChem CID91386725
Molecular FormulaC15H19FO2S
Molecular Weight282.38 g/mol
Exact Mass282.11
IUPAC Name9-butyl-10-fluoro-3-methylsulfonylcyclodeca-1,2,4,6,9-pentaene
SMILESCCCCC1=C(F)C=C=C(S(C)(=O)=O)C=CC=CC1
InChIInChI=1S/C15H19FO2S/c1-3-4-8-13-9-6-5-7-10-14(19(2,17)18)11-12-15(13)16/h5-7,10,12H,3-4,8-9H2,1-2H3
InChIKeyYXXSLJDAYOAAHC-UHFFFAOYSA-N
XLogP4.00
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.38
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 9-butyl-10-fluoro-3-methylsulfonylcyclodeca-1,2,4,6,9-pentaene with MolForge

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Related Compounds

1-Fluoro-6-methyl-3-methylsulfonylocta-2,4-diene
CID 91149935
6-Ethyl-7-fluoro-3-methylsulfonylocta-1,2,4,6-tetraene
CID 91157263
5-Ethyl-4-fluoro-2-methyl-7-methylsulfonylhepta-2,4-diene
CID 123598096
(2Z,4Z)-2-fluoro-6-methylidene-3-methylsulfonylocta-2,4-diene
CID 132002686
(3E,7E)-3-fluoro-2-methyl-5,6-dimethylidene-7-methylsulfonyldeca-1,3,7,9-tetraene
CID 143030195
(3Z,5E)-2-fluoro-5-methyl-6-methylsulfonylhepta-1,3,5-triene
CID 143486671
2-Fluoro-1-methyl-4-methylsulfonylcyclohexa-1,3-diene
CID 148751659
5-Fluoro-1-methyl-2-methylsulfonylcyclohepta-1,3,5-triene
CID 164081571
(2E,4E)-5-fluoro-2-methylsulfonyl-3-propan-2-ylhexa-2,4-diene
CID 166647410
(3E)-3-(trifluoromethylsulfonyl)-deca-1,3-diene
CID 10880154
(2E,4E,6Z)-1-ethylsulfonyl-4-fluoro-3-methylocta-2,4,6-triene
CID 144983800
(2Z,4Z,6E)-5-fluoro-8,8-dimethyl-4-methylsulfonylnona-2,4,6-triene
CID 145380309

Frequently Asked Questions

What is the IUPAC name of 9-butyl-10-fluoro-3-methylsulfonylcyclodeca-1,2,4,6,9-pentaene?
The IUPAC name of 9-butyl-10-fluoro-3-methylsulfonylcyclodeca-1,2,4,6,9-pentaene (CID 91386725) is 9-butyl-10-fluoro-3-methylsulfonylcyclodeca-1,2,4,6,9-pentaene.
What is the SMILES notation for 9-butyl-10-fluoro-3-methylsulfonylcyclodeca-1,2,4,6,9-pentaene?
The canonical SMILES for 9-butyl-10-fluoro-3-methylsulfonylcyclodeca-1,2,4,6,9-pentaene is CCCCC1=C(F)C=C=C(S(C)(=O)=O)C=CC=CC1.
What is the InChIKey of 9-butyl-10-fluoro-3-methylsulfonylcyclodeca-1,2,4,6,9-pentaene?
The InChIKey is YXXSLJDAYOAAHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19FO2S/c1-3-4-8-13-9-6-5-7-10-14(19(2,17)18)11-12-15(13)16/h5-7,10,12H,3-4,8-9H2,1-2H3.
What are the key properties of 9-butyl-10-fluoro-3-methylsulfonylcyclodeca-1,2,4,6,9-pentaene?
9-butyl-10-fluoro-3-methylsulfonylcyclodeca-1,2,4,6,9-pentaene has a molecular weight of 282.38 g/mol, XLogP of 4.00, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-butyl-10-fluoro-3-methylsulfonylcyclodeca-1,2,4,6,9-pentaene is sourced from PubChem (CID 91386725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).