(2E)-2,7-bis(benzenesulfonyl)bicyclo[6.2.0]deca-1(8),2-diene

C22H22O4S2 — CID 135016981

IUPAC(2E)-2,7-bis(benzenesulfonyl)bicyclo[6.2.0]deca-1(8),2-diene
SMILESO=S(=O)(/C1=C/CCCC(S(=O)(=O)c2ccccc2)C2=C1CC2)c1ccccc1
InChIInChI=1S/C22H22O4S2/c23-27(24,17-9-3-1-4-10-17)21-13-7-8-14-22(20-16-15-19(20)21)28(25,26)18-11-5-2-6-12-18/h1-6,9-13,22H,7-8,14-16H2/b21-13+
InChIKeyRLXFEPVVAVNEJD-FYJGNVAPSA-N
MW414.55 g/mol
LogP4.46
Rot. Bonds4

About (2E)-2,7-bis(benzenesulfonyl)bicyclo[6.2.0]deca-1(8),2-diene

(2E)-2,7-bis(benzenesulfonyl)bicyclo[6.2.0]deca-1(8),2-diene (PubChem CID 135016981) has the molecular formula C22H22O4S2 and a molecular weight of 414.55 g/mol. Its IUPAC name is (2E)-2,7-bis(benzenesulfonyl)bicyclo[6.2.0]deca-1(8),2-diene.

Molecular Properties

Compound Name(2E)-2,7-bis(benzenesulfonyl)bicyclo[6.2.0]deca-1(8),2-diene
PubChem CID135016981
Molecular FormulaC22H22O4S2
Molecular Weight414.55 g/mol
Exact Mass414.10
IUPAC Name(2E)-2,7-bis(benzenesulfonyl)bicyclo[6.2.0]deca-1(8),2-diene
SMILESO=S(=O)(/C1=C/CCCC(S(=O)(=O)c2ccccc2)C2=C1CC2)c1ccccc1
InChIInChI=1S/C22H22O4S2/c23-27(24,17-9-3-1-4-10-17)21-13-7-8-14-22(20-16-15-19(20)21)28(25,26)18-11-5-2-6-12-18/h1-6,9-13,22H,7-8,14-16H2/b21-13+
InChIKeyRLXFEPVVAVNEJD-FYJGNVAPSA-N
XLogP4.46
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.55
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

cyclopenten-1-ylsulfonylbenzene
CID 580522
4-(benzenesulfonyl)-6-methyloxan-3-one
CID 101176017
7-(benzenesulfonyl)-6,6-dibromobicyclo[3.1.1]heptane
CID 4585569
4-(benzenesulfonyl)-1-methyl-3,4,5,6-tetrahydrocyclopenta[c][1,2]oxazole
CID 56970537
[(2Z)-2-(ethoxymethylidene)cyclopentyl]sulfonylbenzene
CID 134999007
methyl 3-(benzenesulfonyl)-2-methylcyclohexene-1-carboxylate
CID 11323866
3-(benzenesulfonyl)pyrrolidin-2-one
CID 141214960
(4-methylcyclohexyl)sulfonylbenzene
CID 10537916
2-methyl-N-phenylcyclohex-2-ene-1-sulfonamide
CID 142066457
cis-(1S,2R)-2-(benzenesulfonyl)cyclohexan-1-ol
CID 11746739
2-(benzenesulfonyl)cyclohexen-1-ol
CID 175687193
1-hydroxy-3-(4-phenylphenyl)sulfonylazepan-2-one
CID 59467973

Frequently Asked Questions

What is the IUPAC name of (2E)-2,7-bis(benzenesulfonyl)bicyclo[6.2.0]deca-1(8),2-diene?
The IUPAC name of (2E)-2,7-bis(benzenesulfonyl)bicyclo[6.2.0]deca-1(8),2-diene (CID 135016981) is (2E)-2,7-bis(benzenesulfonyl)bicyclo[6.2.0]deca-1(8),2-diene.
What is the SMILES notation for (2E)-2,7-bis(benzenesulfonyl)bicyclo[6.2.0]deca-1(8),2-diene?
The canonical SMILES for (2E)-2,7-bis(benzenesulfonyl)bicyclo[6.2.0]deca-1(8),2-diene is O=S(=O)(/C1=C/CCCC(S(=O)(=O)c2ccccc2)C2=C1CC2)c1ccccc1.
What is the InChIKey of (2E)-2,7-bis(benzenesulfonyl)bicyclo[6.2.0]deca-1(8),2-diene?
The InChIKey is RLXFEPVVAVNEJD-FYJGNVAPSA-N. The full InChI is InChI=1S/C22H22O4S2/c23-27(24,17-9-3-1-4-10-17)21-13-7-8-14-22(20-16-15-19(20)21)28(25,26)18-11-5-2-6-12-18/h1-6,9-13,22H,7-8,14-16H2/b21-13+.
What are the key properties of (2E)-2,7-bis(benzenesulfonyl)bicyclo[6.2.0]deca-1(8),2-diene?
(2E)-2,7-bis(benzenesulfonyl)bicyclo[6.2.0]deca-1(8),2-diene has a molecular weight of 414.55 g/mol, XLogP of 4.46, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2,7-bis(benzenesulfonyl)bicyclo[6.2.0]deca-1(8),2-diene is sourced from PubChem (CID 135016981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).