6,6-bis(benzenesulfonyl)-1,3-ditert-butylcyclohepta-1,3-diene

C27H34O4S2 — CID 11329245

IUPAC6,6-bis(benzenesulfonyl)-1,3-ditert-butylcyclohepta-1,3-diene
SMILESCC(C)(C)C1=CCC(S(=O)(=O)c2ccccc2)(S(=O)(=O)c2ccccc2)CC(C(C)(C)C)=C1
InChIInChI=1S/C27H34O4S2/c1-25(2,3)21-17-18-27(20-22(19-21)26(4,5)6,32(28,29)23-13-9-7-10-14-23)33(30,31)24-15-11-8-12-16-24/h7-17,19H,18,20H2,1-6H3
InChIKeyHLFYUCUPQKMSIK-UHFFFAOYSA-N
MW486.70 g/mol
LogP6.37
Rot. Bonds4

About 6,6-bis(benzenesulfonyl)-1,3-ditert-butylcyclohepta-1,3-diene

6,6-bis(benzenesulfonyl)-1,3-ditert-butylcyclohepta-1,3-diene (PubChem CID 11329245) has the molecular formula C27H34O4S2 and a molecular weight of 486.70 g/mol. Its IUPAC name is 6,6-bis(benzenesulfonyl)-1,3-ditert-butylcyclohepta-1,3-diene.

Molecular Properties

Compound Name6,6-bis(benzenesulfonyl)-1,3-ditert-butylcyclohepta-1,3-diene
PubChem CID11329245
Molecular FormulaC27H34O4S2
Molecular Weight486.70 g/mol
Exact Mass486.19
IUPAC Name6,6-bis(benzenesulfonyl)-1,3-ditert-butylcyclohepta-1,3-diene
SMILESCC(C)(C)C1=CCC(S(=O)(=O)c2ccccc2)(S(=O)(=O)c2ccccc2)CC(C(C)(C)C)=C1
InChIInChI=1S/C27H34O4S2/c1-25(2,3)21-17-18-27(20-22(19-21)26(4,5)6,32(28,29)23-13-9-7-10-14-23)33(30,31)24-15-11-8-12-16-24/h7-17,19H,18,20H2,1-6H3
InChIKeyHLFYUCUPQKMSIK-UHFFFAOYSA-N
XLogP6.37
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.70
LogP ≤ 56.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[1-(benzenesulfonyl)cyclopentyl]sulfonylbenzene
CID 1380165
[(1R,2R)-2-(benzenesulfonyl)-1,2-dimethylcyclopropyl]sulfonylbenzene
CID 102329624
bis(4-tert-butylphenyl)-diphenyl-λ4-sulfane
CID 130316907
1-(benzenesulfonyl)-3-methylbicyclo[1.1.1]pentane
CID 45097762
2,2,6,6-tetramethylheptan-4-ylsulfonylbenzene
CID 102144824
(1-ethylcyclopropyl)sulfonylbenzene
CID 70894852
1-(benzenesulfonyl)cyclopropan-1-ol
CID 24799052
(1S,5R)-1-(benzenesulfonyl)-2,5-dimethylbicyclo[3.2.0]hept-2-ene
CID 10956368
N-[4,4-bis(benzenesulfonyl)cyclobuten-1-yl]-N-methylaniline
CID 14201910
[(2R)-1-(benzenesulfonyl)-2-(3,3-dimethylbut-1-ynyl)cyclopropyl]sulfonylbenzene
CID 102328450
lithium;tert-butylbenzene;hydride;sulfuric acid
CID 173469295
tert-butylbenzene;sulfuric acid;hydrochloride
CID 175109933

Frequently Asked Questions

What is the IUPAC name of 6,6-bis(benzenesulfonyl)-1,3-ditert-butylcyclohepta-1,3-diene?
The IUPAC name of 6,6-bis(benzenesulfonyl)-1,3-ditert-butylcyclohepta-1,3-diene (CID 11329245) is 6,6-bis(benzenesulfonyl)-1,3-ditert-butylcyclohepta-1,3-diene.
What is the SMILES notation for 6,6-bis(benzenesulfonyl)-1,3-ditert-butylcyclohepta-1,3-diene?
The canonical SMILES for 6,6-bis(benzenesulfonyl)-1,3-ditert-butylcyclohepta-1,3-diene is CC(C)(C)C1=CCC(S(=O)(=O)c2ccccc2)(S(=O)(=O)c2ccccc2)CC(C(C)(C)C)=C1.
What is the InChIKey of 6,6-bis(benzenesulfonyl)-1,3-ditert-butylcyclohepta-1,3-diene?
The InChIKey is HLFYUCUPQKMSIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34O4S2/c1-25(2,3)21-17-18-27(20-22(19-21)26(4,5)6,32(28,29)23-13-9-7-10-14-23)33(30,31)24-15-11-8-12-16-24/h7-17,19H,18,20H2,1-6H3.
What are the key properties of 6,6-bis(benzenesulfonyl)-1,3-ditert-butylcyclohepta-1,3-diene?
6,6-bis(benzenesulfonyl)-1,3-ditert-butylcyclohepta-1,3-diene has a molecular weight of 486.70 g/mol, XLogP of 6.37, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-bis(benzenesulfonyl)-1,3-ditert-butylcyclohepta-1,3-diene is sourced from PubChem (CID 11329245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).