5-[bis(benzenesulfonyl)-fluoromethyl]-5-methoxy-1-prop-1-enylcyclohexa-1,3-diene

C23H23FO5S2 — CID 141207432

IUPAC5-[bis(benzenesulfonyl)-fluoromethyl]-5-methoxy-1-prop-1-enylcyclohexa-1,3-diene
SMILESCC=CC1=CC=CC(OC)(C(F)(S(=O)(=O)c2ccccc2)S(=O)(=O)c2ccccc2)C1
InChIInChI=1S/C23H23FO5S2/c1-3-11-19-12-10-17-22(18-19,29-2)23(24,30(25,26)20-13-6-4-7-14-20)31(27,28)21-15-8-5-9-16-21/h3-17H,18H2,1-2H3
InChIKeyGFLPSRHHANZWSK-UHFFFAOYSA-N
MW462.56 g/mol
LogP4.41
Rot. Bonds7

About 5-[bis(benzenesulfonyl)-fluoromethyl]-5-methoxy-1-prop-1-enylcyclohexa-1,3-diene

5-[bis(benzenesulfonyl)-fluoromethyl]-5-methoxy-1-prop-1-enylcyclohexa-1,3-diene (PubChem CID 141207432) has the molecular formula C23H23FO5S2 and a molecular weight of 462.56 g/mol. Its IUPAC name is 5-[bis(benzenesulfonyl)-fluoromethyl]-5-methoxy-1-prop-1-enylcyclohexa-1,3-diene.

Molecular Properties

Compound Name5-[bis(benzenesulfonyl)-fluoromethyl]-5-methoxy-1-prop-1-enylcyclohexa-1,3-diene
PubChem CID141207432
Molecular FormulaC23H23FO5S2
Molecular Weight462.56 g/mol
Exact Mass462.10
IUPAC Name5-[bis(benzenesulfonyl)-fluoromethyl]-5-methoxy-1-prop-1-enylcyclohexa-1,3-diene
SMILESCC=CC1=CC=CC(OC)(C(F)(S(=O)(=O)c2ccccc2)S(=O)(=O)c2ccccc2)C1
InChIInChI=1S/C23H23FO5S2/c1-3-11-19-12-10-17-22(18-19,29-2)23(24,30(25,26)20-13-6-4-7-14-20)31(27,28)21-15-8-5-9-16-21/h3-17H,18H2,1-2H3
InChIKeyGFLPSRHHANZWSK-UHFFFAOYSA-N
XLogP4.41
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.56
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[(1R,4S)-4-[bis(benzenesulfonyl)-fluoromethyl]cyclopent-2-en-1-yl] acetate
CID 16079186
(5E,6Z)-5-[1-(4-fluorophenyl)sulfonyl-2-methoxypropylidene]-2-methylsulfonyl-6-prop-2-enylidenecyclohexa-1,3-diene
CID 141913248
5-(Benzenesulfonyl)-5-ethenyl-6-fluoro-6-methoxycyclohexa-1,3-diene
CID 142628605
1,1-Difluoro-2-(3-methylbuta-1,3-dien-2-yloxy)ethanesulfonate;triphenylsulfanium
CID 160386182
[(E)-4,4-bis(benzenesulfonyl)-4-fluoro-3-methoxybut-1-enyl]benzene
CID 102295677
(7aR)-7,7-bis(benzenesulfonyl)-5-methylidene-1,3,6,7a-tetrahydrocyclopenta[c]pyran
CID 101699721
[(1E,3Z)-3-(benzenesulfonyl)-5-methoxypenta-1,3-dienyl]benzene
CID 102470798
5-(Benzenesulfonyl)-5-[1-(benzenesulfonyl)-4-methylcyclohexa-2,4-dien-1-yl]oxy-2-methylcyclohexa-1,3-diene
CID 68142923
2-(Benzenesulfonyl)-5-methoxy-5-methylcyclohexa-1,3-diene
CID 141268100
(5R,6R)-5-ethenyl-2-methoxy-5,6-bis-(4-methylphenyl)sulfonylcyclohexa-1,3-diene
CID 176112483
3-(Benzenesulfonyl)-2,4-dimethoxy-7,12-dimethyl-9-propan-2-ylbenzo[a]heptalene
CID 11340475
(1S,4R,5R,6R)-5,6-bis(benzenesulfonyl)-1-methyl-7-oxabicyclo[2.2.1]hept-2-ene
CID 15828866

Frequently Asked Questions

What is the IUPAC name of 5-[bis(benzenesulfonyl)-fluoromethyl]-5-methoxy-1-prop-1-enylcyclohexa-1,3-diene?
The IUPAC name of 5-[bis(benzenesulfonyl)-fluoromethyl]-5-methoxy-1-prop-1-enylcyclohexa-1,3-diene (CID 141207432) is 5-[bis(benzenesulfonyl)-fluoromethyl]-5-methoxy-1-prop-1-enylcyclohexa-1,3-diene.
What is the SMILES notation for 5-[bis(benzenesulfonyl)-fluoromethyl]-5-methoxy-1-prop-1-enylcyclohexa-1,3-diene?
The canonical SMILES for 5-[bis(benzenesulfonyl)-fluoromethyl]-5-methoxy-1-prop-1-enylcyclohexa-1,3-diene is CC=CC1=CC=CC(OC)(C(F)(S(=O)(=O)c2ccccc2)S(=O)(=O)c2ccccc2)C1.
What is the InChIKey of 5-[bis(benzenesulfonyl)-fluoromethyl]-5-methoxy-1-prop-1-enylcyclohexa-1,3-diene?
The InChIKey is GFLPSRHHANZWSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FO5S2/c1-3-11-19-12-10-17-22(18-19,29-2)23(24,30(25,26)20-13-6-4-7-14-20)31(27,28)21-15-8-5-9-16-21/h3-17H,18H2,1-2H3.
What are the key properties of 5-[bis(benzenesulfonyl)-fluoromethyl]-5-methoxy-1-prop-1-enylcyclohexa-1,3-diene?
5-[bis(benzenesulfonyl)-fluoromethyl]-5-methoxy-1-prop-1-enylcyclohexa-1,3-diene has a molecular weight of 462.56 g/mol, XLogP of 4.41, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[bis(benzenesulfonyl)-fluoromethyl]-5-methoxy-1-prop-1-enylcyclohexa-1,3-diene is sourced from PubChem (CID 141207432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).