4,8-bis(benzenesulfonyl)-4,5,6,7-tetrahydro-1H-azulen-2-one

C22H20O5S2 — CID 102279383

IUPAC4,8-bis(benzenesulfonyl)-4,5,6,7-tetrahydro-1H-azulen-2-one
SMILESO=C1C=C2C(=C(S(=O)(=O)c3ccccc3)CCCC2S(=O)(=O)c2ccccc2)C1
InChIInChI=1S/C22H20O5S2/c23-16-14-19-20(15-16)22(29(26,27)18-10-5-2-6-11-18)13-7-12-21(19)28(24,25)17-8-3-1-4-9-17/h1-6,8-11,14,21H,7,12-13,15H2
InChIKeyRZBKKAYHQWXRJU-UHFFFAOYSA-N
MW428.53 g/mol
LogP3.64
Rot. Bonds4

About 4,8-bis(benzenesulfonyl)-4,5,6,7-tetrahydro-1H-azulen-2-one

4,8-bis(benzenesulfonyl)-4,5,6,7-tetrahydro-1H-azulen-2-one (PubChem CID 102279383) has the molecular formula C22H20O5S2 and a molecular weight of 428.53 g/mol. Its IUPAC name is 4,8-bis(benzenesulfonyl)-4,5,6,7-tetrahydro-1H-azulen-2-one.

Molecular Properties

Compound Name4,8-bis(benzenesulfonyl)-4,5,6,7-tetrahydro-1H-azulen-2-one
PubChem CID102279383
Molecular FormulaC22H20O5S2
Molecular Weight428.53 g/mol
Exact Mass428.08
IUPAC Name4,8-bis(benzenesulfonyl)-4,5,6,7-tetrahydro-1H-azulen-2-one
SMILESO=C1C=C2C(=C(S(=O)(=O)c3ccccc3)CCCC2S(=O)(=O)c2ccccc2)C1
InChIInChI=1S/C22H20O5S2/c23-16-14-19-20(15-16)22(29(26,27)18-10-5-2-6-11-18)13-7-12-21(19)28(24,25)17-8-3-1-4-9-17/h1-6,8-11,14,21H,7,12-13,15H2
InChIKeyRZBKKAYHQWXRJU-UHFFFAOYSA-N
XLogP3.64
TPSA85.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.53
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 76949
4-((4-Methylphenyl)sulfonyl)-4-phenyl-2-butanone
CID 3127843
3-(4-Methanesulfonyl-phenyl)-2-phenyl-cyclopent-2-enone
CID 9818233
1-Phenyl-3-(phenylsulfonyl)propan-1-one
CID 44437631
4-(Benzenesulfonyl)-1-phenylbutane-1,3-dione
CID 237438
2-(2,2-Bis-benzenesulfonyl-ethyl)-cyclopentanone
CID 555498
Cyclohexanone, 2-[2,2-bis(phenylsulfonyl)ethyl]-
CID 555540
2-Cyclopenten-1-one, 2-methyl-3-[(phenylsulfonyl)methyl]-
CID 11807077
2-(Benzenesulfonyl)-1-phenylbutan-1-one
CID 14291501
4-Penten-1-one, 1-phenyl-2-(phenylsulfonyl)-
CID 10637959
2-(Benzenesulfonyl)-1-cyclohexylethanone
CID 13979946
2-(Benzenesulfonyl)-1-phenyl-2-propylsulfanylethanone
CID 163366194

Frequently Asked Questions

What is the IUPAC name of 4,8-bis(benzenesulfonyl)-4,5,6,7-tetrahydro-1H-azulen-2-one?
The IUPAC name of 4,8-bis(benzenesulfonyl)-4,5,6,7-tetrahydro-1H-azulen-2-one (CID 102279383) is 4,8-bis(benzenesulfonyl)-4,5,6,7-tetrahydro-1H-azulen-2-one.
What is the SMILES notation for 4,8-bis(benzenesulfonyl)-4,5,6,7-tetrahydro-1H-azulen-2-one?
The canonical SMILES for 4,8-bis(benzenesulfonyl)-4,5,6,7-tetrahydro-1H-azulen-2-one is O=C1C=C2C(=C(S(=O)(=O)c3ccccc3)CCCC2S(=O)(=O)c2ccccc2)C1.
What is the InChIKey of 4,8-bis(benzenesulfonyl)-4,5,6,7-tetrahydro-1H-azulen-2-one?
The InChIKey is RZBKKAYHQWXRJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20O5S2/c23-16-14-19-20(15-16)22(29(26,27)18-10-5-2-6-11-18)13-7-12-21(19)28(24,25)17-8-3-1-4-9-17/h1-6,8-11,14,21H,7,12-13,15H2.
What are the key properties of 4,8-bis(benzenesulfonyl)-4,5,6,7-tetrahydro-1H-azulen-2-one?
4,8-bis(benzenesulfonyl)-4,5,6,7-tetrahydro-1H-azulen-2-one has a molecular weight of 428.53 g/mol, XLogP of 3.64, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,8-bis(benzenesulfonyl)-4,5,6,7-tetrahydro-1H-azulen-2-one is sourced from PubChem (CID 102279383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).