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

C16H16O3S — CID 12046702

IUPAC8-(benzenesulfonyl)-4,5,6,7-tetrahydro-1H-azulen-2-one
SMILESO=C1C=C2CCCCC(S(=O)(=O)c3ccccc3)=C2C1
InChIInChI=1S/C16H16O3S/c17-13-10-12-6-4-5-9-16(15(12)11-13)20(18,19)14-7-2-1-3-8-14/h1-3,7-8,10H,4-6,9,11H2
InChIKeyDJCAUSSAGCOHBJ-UHFFFAOYSA-N
MW288.37 g/mol
LogP3.19
Rot. Bonds2

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

8-(benzenesulfonyl)-4,5,6,7-tetrahydro-1H-azulen-2-one (PubChem CID 12046702) has the molecular formula C16H16O3S and a molecular weight of 288.37 g/mol. Its IUPAC name is 8-(benzenesulfonyl)-4,5,6,7-tetrahydro-1H-azulen-2-one.

Molecular Properties

Compound Name8-(benzenesulfonyl)-4,5,6,7-tetrahydro-1H-azulen-2-one
PubChem CID12046702
Molecular FormulaC16H16O3S
Molecular Weight288.37 g/mol
Exact Mass288.08
IUPAC Name8-(benzenesulfonyl)-4,5,6,7-tetrahydro-1H-azulen-2-one
SMILESO=C1C=C2CCCCC(S(=O)(=O)c3ccccc3)=C2C1
InChIInChI=1S/C16H16O3S/c17-13-10-12-6-4-5-9-16(15(12)11-13)20(18,19)14-7-2-1-3-8-14/h1-3,7-8,10H,4-6,9,11H2
InChIKeyDJCAUSSAGCOHBJ-UHFFFAOYSA-N
XLogP3.19
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.37
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-Heptyl-1,1-dioxo-1H-1lambda*6*-thiochromen-4-one
CID 44347550
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CID 379026
(Z)-2-(benzenesulfonyl)-3-fluoronon-2-en-4-one
CID 10661805
3-(Phenylthio)-2,3,5,6,7,8,9,10-octahydrocyclopenta[a]cyclononen-4(1H)-one
CID 375495
2-Cyclopenten-1-one, 2-methyl-3-[(phenylsulfonyl)methyl]-
CID 11807077
2-Cyclohexen-1-one, 2-(phenylsulfonyl)-
CID 11776271
1-(Benzenesulfonyl)heptan-2-one
CID 10868851
1-(4-Methylphenyl)sulfonylundecan-2-one
CID 85649549
1-(1,1-Dioxo-4-phenylsulfanyl-2,5-dihydrothiophen-3-yl)butan-1-one
CID 10085945
2-(Benzenesulfonyl)cyclopent-2-en-1-one
CID 10242650
Cyclohexyl-(1,1-dioxo-4-phenylsulfanyl-2,5-dihydrothiophen-3-yl)methanone
CID 10427144
7-(Benzenesulfonyl)-3-trimethylsilyl-1,4,5,6-tetrahydroinden-2-one
CID 10926063

Frequently Asked Questions

What is the IUPAC name of 8-(benzenesulfonyl)-4,5,6,7-tetrahydro-1H-azulen-2-one?
The IUPAC name of 8-(benzenesulfonyl)-4,5,6,7-tetrahydro-1H-azulen-2-one (CID 12046702) is 8-(benzenesulfonyl)-4,5,6,7-tetrahydro-1H-azulen-2-one.
What is the SMILES notation for 8-(benzenesulfonyl)-4,5,6,7-tetrahydro-1H-azulen-2-one?
The canonical SMILES for 8-(benzenesulfonyl)-4,5,6,7-tetrahydro-1H-azulen-2-one is O=C1C=C2CCCCC(S(=O)(=O)c3ccccc3)=C2C1.
What is the InChIKey of 8-(benzenesulfonyl)-4,5,6,7-tetrahydro-1H-azulen-2-one?
The InChIKey is DJCAUSSAGCOHBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O3S/c17-13-10-12-6-4-5-9-16(15(12)11-13)20(18,19)14-7-2-1-3-8-14/h1-3,7-8,10H,4-6,9,11H2.
What are the key properties of 8-(benzenesulfonyl)-4,5,6,7-tetrahydro-1H-azulen-2-one?
8-(benzenesulfonyl)-4,5,6,7-tetrahydro-1H-azulen-2-one has a molecular weight of 288.37 g/mol, XLogP of 3.19, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(benzenesulfonyl)-4,5,6,7-tetrahydro-1H-azulen-2-one is sourced from PubChem (CID 12046702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).