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

C16H16O4S — CID 10990344

IUPAC8-(benzenesulfonyl)-7-hydroxy-4,5,6,7-tetrahydro-1H-azulen-2-one
SMILESO=C1C=C2CCCC(O)C(S(=O)(=O)c3ccccc3)=C2C1
InChIInChI=1S/C16H16O4S/c17-12-9-11-5-4-8-15(18)16(14(11)10-12)21(19,20)13-6-2-1-3-7-13/h1-3,6-7,9,15,18H,4-5,8,10H2
InChIKeyZGBQIDMDHUEAHI-UHFFFAOYSA-N
MW304.37 g/mol
LogP2.16
Rot. Bonds2

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

8-(benzenesulfonyl)-7-hydroxy-4,5,6,7-tetrahydro-1H-azulen-2-one (PubChem CID 10990344) has the molecular formula C16H16O4S and a molecular weight of 304.37 g/mol. Its IUPAC name is 8-(benzenesulfonyl)-7-hydroxy-4,5,6,7-tetrahydro-1H-azulen-2-one.

Molecular Properties

Compound Name8-(benzenesulfonyl)-7-hydroxy-4,5,6,7-tetrahydro-1H-azulen-2-one
PubChem CID10990344
Molecular FormulaC16H16O4S
Molecular Weight304.37 g/mol
Exact Mass304.08
IUPAC Name8-(benzenesulfonyl)-7-hydroxy-4,5,6,7-tetrahydro-1H-azulen-2-one
SMILESO=C1C=C2CCCC(O)C(S(=O)(=O)c3ccccc3)=C2C1
InChIInChI=1S/C16H16O4S/c17-12-9-11-5-4-8-15(18)16(14(11)10-12)21(19,20)13-6-2-1-3-7-13/h1-3,6-7,9,15,18H,4-5,8,10H2
InChIKeyZGBQIDMDHUEAHI-UHFFFAOYSA-N
XLogP2.16
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.37
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

8-(benzenesulfonyl)-4,5,6,7-tetrahydro-1H-azulen-2-one
CID 12046702
2-(benzenesulfonylmethyl)-3-[(E)-3-hydroxyoct-1-enyl]cyclopent-2-en-1-one
CID 101649937
2-(Benzenesulfonyl)-2-(3-hydroxypropyl)cycloundecan-1-one
CID 134930990
5-(Benzenesulfonyl)-2-hydroxydecan-4-one
CID 13164093
6-(Benzenesulfonyl)-1-hydroxytridecan-5-one
CID 13164095
7-(Benzenesulfonyl)-1-hydroxytetradecan-6-one
CID 13164097
2-(Benzenesulfonyl)-5-hydroxycyclopentadecan-1-one
CID 71414414
7-(3-Hydroxy-5-oxocyclopenten-1-yl)-2-phenylsulfanylheptanoic acid
CID 13055677
4-Hydroxy-2-(8-hydroxy-7-oxo-6-phenylsulfanyloctyl)cyclopent-2-en-1-one
CID 20287603
(9Z)-9-[5-[(E)-3-hydroxyoct-1-enyl]-2-oxo-3-phenylsulfanylcyclopent-3-en-1-ylidene]nonanoic acid
CID 22844284
Ethyl 9-[3-(benzenesulfinyl)-5-(3-hydroxyoct-1-enyl)-2-oxocyclopent-3-en-1-ylidene]nonanoate
CID 53798547
7-[2-(3-Hydroxy-4-phenylsulfanylbutyl)-5-oxocyclopenten-1-yl]heptanoic acid
CID 54223374

Frequently Asked Questions

What is the IUPAC name of 8-(benzenesulfonyl)-7-hydroxy-4,5,6,7-tetrahydro-1H-azulen-2-one?
The IUPAC name of 8-(benzenesulfonyl)-7-hydroxy-4,5,6,7-tetrahydro-1H-azulen-2-one (CID 10990344) is 8-(benzenesulfonyl)-7-hydroxy-4,5,6,7-tetrahydro-1H-azulen-2-one.
What is the SMILES notation for 8-(benzenesulfonyl)-7-hydroxy-4,5,6,7-tetrahydro-1H-azulen-2-one?
The canonical SMILES for 8-(benzenesulfonyl)-7-hydroxy-4,5,6,7-tetrahydro-1H-azulen-2-one is O=C1C=C2CCCC(O)C(S(=O)(=O)c3ccccc3)=C2C1.
What is the InChIKey of 8-(benzenesulfonyl)-7-hydroxy-4,5,6,7-tetrahydro-1H-azulen-2-one?
The InChIKey is ZGBQIDMDHUEAHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O4S/c17-12-9-11-5-4-8-15(18)16(14(11)10-12)21(19,20)13-6-2-1-3-7-13/h1-3,6-7,9,15,18H,4-5,8,10H2.
What are the key properties of 8-(benzenesulfonyl)-7-hydroxy-4,5,6,7-tetrahydro-1H-azulen-2-one?
8-(benzenesulfonyl)-7-hydroxy-4,5,6,7-tetrahydro-1H-azulen-2-one has a molecular weight of 304.37 g/mol, XLogP of 2.16, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(benzenesulfonyl)-7-hydroxy-4,5,6,7-tetrahydro-1H-azulen-2-one is sourced from PubChem (CID 10990344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).