[6,6-bis(benzenesulfonyl)-6-fluorohexa-2,3-dien-2-yl]benzene

C24H21FO4S2 — CID 135060780

IUPAC[6,6-bis(benzenesulfonyl)-6-fluorohexa-2,3-dien-2-yl]benzene
SMILESCC(=C=CCC(F)(S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C24H21FO4S2/c1-20(21-13-5-2-6-14-21)12-11-19-24(25,30(26,27)22-15-7-3-8-16-22)31(28,29)23-17-9-4-10-18-23/h2-11,13-18H,19H2,1H3
InChIKeyCJMQBVODDAAHSD-UHFFFAOYSA-N
MW456.56 g/mol
LogP5.21
Rot. Bonds7

About [6,6-bis(benzenesulfonyl)-6-fluorohexa-2,3-dien-2-yl]benzene

[6,6-bis(benzenesulfonyl)-6-fluorohexa-2,3-dien-2-yl]benzene (PubChem CID 135060780) has the molecular formula C24H21FO4S2 and a molecular weight of 456.56 g/mol. Its IUPAC name is [6,6-bis(benzenesulfonyl)-6-fluorohexa-2,3-dien-2-yl]benzene.

Molecular Properties

Compound Name[6,6-bis(benzenesulfonyl)-6-fluorohexa-2,3-dien-2-yl]benzene
PubChem CID135060780
Molecular FormulaC24H21FO4S2
Molecular Weight456.56 g/mol
Exact Mass456.09
IUPAC Name[6,6-bis(benzenesulfonyl)-6-fluorohexa-2,3-dien-2-yl]benzene
SMILESCC(=C=CCC(F)(S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C24H21FO4S2/c1-20(21-13-5-2-6-14-21)12-11-19-24(25,30(26,27)22-15-7-3-8-16-22)31(28,29)23-17-9-4-10-18-23/h2-11,13-18H,19H2,1H3
InChIKeyCJMQBVODDAAHSD-UHFFFAOYSA-N
XLogP5.21
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.56
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

SC-57666
CID 443373
Benzene, 1-methyl-4-(phenylsulfonyl)-
CID 69497
Benzene, 1,1'-sulfonylbis(4-methyl-
CID 69030
((3-Phenylpropyl)sulfonyl)benzene
CID 97180
1-Fluoro-4-((4-methylphenyl)sulphonyl)benzene
CID 74237
Ditosylmethane
CID 275690
1-Methyl-4-[2-(4-methylphenyl)sulfonylethenylsulfonyl]benzene
CID 284471
1,1'-(1,1-Cyclopentanediyldisulfonyl)bis(4-methylbenzene)
CID 1380164
(4-Methylphenyl){3-[(4-methylphenyl)sulfonyl]propyl}dioxo-lambda~6~-sulfane
CID 1483198
4,4'-(Cyclopropanedisulfonyl)bis(methylbenzene)
CID 1897336
1-(4-Fluorophenyl)-2-[4-(methylsulfonyl)phenyl]benzene
CID 9905412
1-Methylsulfanyl-4-[2-(4-methylsulfonylphenyl)-1-cyclopentenyl]benzene
CID 9924251

Frequently Asked Questions

What is the IUPAC name of [6,6-bis(benzenesulfonyl)-6-fluorohexa-2,3-dien-2-yl]benzene?
The IUPAC name of [6,6-bis(benzenesulfonyl)-6-fluorohexa-2,3-dien-2-yl]benzene (CID 135060780) is [6,6-bis(benzenesulfonyl)-6-fluorohexa-2,3-dien-2-yl]benzene.
What is the SMILES notation for [6,6-bis(benzenesulfonyl)-6-fluorohexa-2,3-dien-2-yl]benzene?
The canonical SMILES for [6,6-bis(benzenesulfonyl)-6-fluorohexa-2,3-dien-2-yl]benzene is CC(=C=CCC(F)(S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of [6,6-bis(benzenesulfonyl)-6-fluorohexa-2,3-dien-2-yl]benzene?
The InChIKey is CJMQBVODDAAHSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21FO4S2/c1-20(21-13-5-2-6-14-21)12-11-19-24(25,30(26,27)22-15-7-3-8-16-22)31(28,29)23-17-9-4-10-18-23/h2-11,13-18H,19H2,1H3.
What are the key properties of [6,6-bis(benzenesulfonyl)-6-fluorohexa-2,3-dien-2-yl]benzene?
[6,6-bis(benzenesulfonyl)-6-fluorohexa-2,3-dien-2-yl]benzene has a molecular weight of 456.56 g/mol, XLogP of 5.21, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [6,6-bis(benzenesulfonyl)-6-fluorohexa-2,3-dien-2-yl]benzene is sourced from PubChem (CID 135060780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).