(1E)-1,3,3-tris(benzenesulfonyl)-8-methylidenecyclooctene

C27H26O6S3 — CID 15758915

IUPAC(1E)-1,3,3-tris(benzenesulfonyl)-8-methylidenecyclooctene
SMILESC=C1CCCCC(S(=O)(=O)c2ccccc2)(S(=O)(=O)c2ccccc2)/C=C\1S(=O)(=O)c1ccccc1
InChIInChI=1S/C27H26O6S3/c1-22-13-11-12-20-27(35(30,31)24-16-7-3-8-17-24,36(32,33)25-18-9-4-10-19-25)21-26(22)34(28,29)23-14-5-2-6-15-23/h2-10,14-19,21H,1,11-13,20H2/b26-21+
InChIKeyQTVZGQGYEUKXNR-YYADALCUSA-N
MW542.70 g/mol
LogP5.12
Rot. Bonds6

About (1E)-1,3,3-tris(benzenesulfonyl)-8-methylidenecyclooctene

(1E)-1,3,3-tris(benzenesulfonyl)-8-methylidenecyclooctene (PubChem CID 15758915) has the molecular formula C27H26O6S3 and a molecular weight of 542.70 g/mol. Its IUPAC name is (1E)-1,3,3-tris(benzenesulfonyl)-8-methylidenecyclooctene.

Molecular Properties

Compound Name(1E)-1,3,3-tris(benzenesulfonyl)-8-methylidenecyclooctene
PubChem CID15758915
Molecular FormulaC27H26O6S3
Molecular Weight542.70 g/mol
Exact Mass542.09
IUPAC Name(1E)-1,3,3-tris(benzenesulfonyl)-8-methylidenecyclooctene
SMILESC=C1CCCCC(S(=O)(=O)c2ccccc2)(S(=O)(=O)c2ccccc2)/C=C\1S(=O)(=O)c1ccccc1
InChIInChI=1S/C27H26O6S3/c1-22-13-11-12-20-27(35(30,31)24-16-7-3-8-17-24,36(32,33)25-18-9-4-10-19-25)21-26(22)34(28,29)23-14-5-2-6-15-23/h2-10,14-19,21H,1,11-13,20H2/b26-21+
InChIKeyQTVZGQGYEUKXNR-YYADALCUSA-N
XLogP5.12
TPSA102.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.70
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[1-(benzenesulfonyl)cyclopentyl]sulfonylbenzene
CID 1380165
(1-ethenylcyclobutyl)sulfonylbenzene
CID 13446884
1-(benzenesulfonyl)cyclopropan-1-ol
CID 24799052
2-(benzenesulfonyl)-2-chlorocycloheptan-1-one
CID 134890252
2-(benzenesulfonyl)-2-(3-hydroxypropyl)cycloundecan-1-one
CID 134930990
2-(benzenesulfonyl)-2-(3-oxobutyl)cyclononan-1-one
CID 135050102
8,11-bis(benzenesulfonyl)tricyclo[4.3.3.01,6]dodeca-7,11-diene
CID 15741680
1-[1-(benzenesulfonyl)cyclobutyl]ethanone
CID 115042670
cis-(1R,2S)-2-(benzenesulfonyl)-1,2-dimethylcyclohexan-1-ol
CID 899860
(4aR,8aS)-3-(benzenesulfonyl)-4a-methyl-1,5,6,7,8,8a-hexahydronaphthalen-2-one
CID 11347264
[1-(benzenesulfonyl)cyclopentyl]-pyrrolidin-1-ylmethanone
CID 23854238
1-(benzenesulfonyl)-N-phenylcyclopentane-1-carboxamide
CID 17438426

Frequently Asked Questions

What is the IUPAC name of (1E)-1,3,3-tris(benzenesulfonyl)-8-methylidenecyclooctene?
The IUPAC name of (1E)-1,3,3-tris(benzenesulfonyl)-8-methylidenecyclooctene (CID 15758915) is (1E)-1,3,3-tris(benzenesulfonyl)-8-methylidenecyclooctene.
What is the SMILES notation for (1E)-1,3,3-tris(benzenesulfonyl)-8-methylidenecyclooctene?
The canonical SMILES for (1E)-1,3,3-tris(benzenesulfonyl)-8-methylidenecyclooctene is C=C1CCCCC(S(=O)(=O)c2ccccc2)(S(=O)(=O)c2ccccc2)/C=C\1S(=O)(=O)c1ccccc1.
What is the InChIKey of (1E)-1,3,3-tris(benzenesulfonyl)-8-methylidenecyclooctene?
The InChIKey is QTVZGQGYEUKXNR-YYADALCUSA-N. The full InChI is InChI=1S/C27H26O6S3/c1-22-13-11-12-20-27(35(30,31)24-16-7-3-8-17-24,36(32,33)25-18-9-4-10-19-25)21-26(22)34(28,29)23-14-5-2-6-15-23/h2-10,14-19,21H,1,11-13,20H2/b26-21+.
What are the key properties of (1E)-1,3,3-tris(benzenesulfonyl)-8-methylidenecyclooctene?
(1E)-1,3,3-tris(benzenesulfonyl)-8-methylidenecyclooctene has a molecular weight of 542.70 g/mol, XLogP of 5.12, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1E)-1,3,3-tris(benzenesulfonyl)-8-methylidenecyclooctene is sourced from PubChem (CID 15758915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).