5-(benzenesulfonyl)-5-ethenyl-6-fluoro-6-methoxycyclohexa-1,3-diene

C15H15FO3S — CID 142628605

IUPAC5-(benzenesulfonyl)-5-ethenyl-6-fluoro-6-methoxycyclohexa-1,3-diene
SMILESC=CC1(S(=O)(=O)c2ccccc2)C=CC=CC1(F)OC
InChIInChI=1S/C15H15FO3S/c1-3-14(11-7-8-12-15(14,16)19-2)20(17,18)13-9-5-4-6-10-13/h3-12H,1H2,2H3
InChIKeyNRCVASYXAAYCRM-UHFFFAOYSA-N
MW294.35 g/mol
LogP2.82
Rot. Bonds4

About 5-(benzenesulfonyl)-5-ethenyl-6-fluoro-6-methoxycyclohexa-1,3-diene

5-(benzenesulfonyl)-5-ethenyl-6-fluoro-6-methoxycyclohexa-1,3-diene (PubChem CID 142628605) has the molecular formula C15H15FO3S and a molecular weight of 294.35 g/mol. Its IUPAC name is 5-(benzenesulfonyl)-5-ethenyl-6-fluoro-6-methoxycyclohexa-1,3-diene.

Molecular Properties

Compound Name5-(benzenesulfonyl)-5-ethenyl-6-fluoro-6-methoxycyclohexa-1,3-diene
PubChem CID142628605
Molecular FormulaC15H15FO3S
Molecular Weight294.35 g/mol
Exact Mass294.07
IUPAC Name5-(benzenesulfonyl)-5-ethenyl-6-fluoro-6-methoxycyclohexa-1,3-diene
SMILESC=CC1(S(=O)(=O)c2ccccc2)C=CC=CC1(F)OC
InChIInChI=1S/C15H15FO3S/c1-3-14(11-7-8-12-15(14,16)19-2)20(17,18)13-9-5-4-6-10-13/h3-12H,1H2,2H3
InChIKeyNRCVASYXAAYCRM-UHFFFAOYSA-N
XLogP2.82
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

[(Z)-3-fluoro-4,4,4-trimethoxybut-2-enyl]sulfonylbenzene
CID 14043451
(3-Fluoro-4,4,4-trimethoxybut-2-enyl)sulfonylbenzene
CID 54522101
[(E)-3-fluoro-4,4,4-trimethoxybut-2-enyl]sulfonylbenzene
CID 68112744
5-Methyl-5-phenylsulfanyl-2-(trifluoromethoxy)cyclohexa-1,3-diene
CID 71165802
4-(2,3,4-trifluorophenyl)sulfonyl-3,6-dihydro-2H-pyran
CID 140171455
5-[Bis(benzenesulfonyl)-fluoromethyl]-5-methoxy-1-prop-1-enylcyclohexa-1,3-diene
CID 141207432
2-(Benzenesulfonyl)-5-fluoro-5-methylcyclohexa-1,3-diene
CID 141268104
(5E,6Z)-5-[1-(4-fluorophenyl)sulfonyl-2-methoxypropylidene]-2-methylsulfonyl-6-prop-2-enylidenecyclohexa-1,3-diene
CID 141913248
5-Ethenyl-6-fluoro-6-methoxy-5-phenylsulfanylcyclohexa-1,3-diene
CID 142628606
5-Ethenyl-6-ethoxy-6-fluoro-5-phenylsulfanylcyclohexa-1,3-diene
CID 142628612
1-Fluoro-4-[(1-methoxycyclohexa-2,4-dien-1-yl)methylsulfanyl]benzene
CID 150256500
3-(4-Fluorophenyl)sulfonyl-3-methyloxetane
CID 170958122

Frequently Asked Questions

What is the IUPAC name of 5-(benzenesulfonyl)-5-ethenyl-6-fluoro-6-methoxycyclohexa-1,3-diene?
The IUPAC name of 5-(benzenesulfonyl)-5-ethenyl-6-fluoro-6-methoxycyclohexa-1,3-diene (CID 142628605) is 5-(benzenesulfonyl)-5-ethenyl-6-fluoro-6-methoxycyclohexa-1,3-diene.
What is the SMILES notation for 5-(benzenesulfonyl)-5-ethenyl-6-fluoro-6-methoxycyclohexa-1,3-diene?
The canonical SMILES for 5-(benzenesulfonyl)-5-ethenyl-6-fluoro-6-methoxycyclohexa-1,3-diene is C=CC1(S(=O)(=O)c2ccccc2)C=CC=CC1(F)OC.
What is the InChIKey of 5-(benzenesulfonyl)-5-ethenyl-6-fluoro-6-methoxycyclohexa-1,3-diene?
The InChIKey is NRCVASYXAAYCRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15FO3S/c1-3-14(11-7-8-12-15(14,16)19-2)20(17,18)13-9-5-4-6-10-13/h3-12H,1H2,2H3.
What are the key properties of 5-(benzenesulfonyl)-5-ethenyl-6-fluoro-6-methoxycyclohexa-1,3-diene?
5-(benzenesulfonyl)-5-ethenyl-6-fluoro-6-methoxycyclohexa-1,3-diene has a molecular weight of 294.35 g/mol, XLogP of 2.82, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(benzenesulfonyl)-5-ethenyl-6-fluoro-6-methoxycyclohexa-1,3-diene is sourced from PubChem (CID 142628605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).