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

C16H16O4S — CID 11066666

IUPAC8-(benzenesulfonyl)-4-hydroxy-4,5,6,7-tetrahydro-1H-azulen-2-one
SMILESO=C1C=C2C(=C(S(=O)(=O)c3ccccc3)CCCC2O)C1
InChIInChI=1S/C16H16O4S/c17-11-9-13-14(10-11)16(8-4-7-15(13)18)21(19,20)12-5-2-1-3-6-12/h1-3,5-6,9,15,18H,4,7-8,10H2
InChIKeyNXEMFOAUIDQDKI-UHFFFAOYSA-N
MW304.37 g/mol
LogP2.16
Rot. Bonds2

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

8-(benzenesulfonyl)-4-hydroxy-4,5,6,7-tetrahydro-1H-azulen-2-one (PubChem CID 11066666) has the molecular formula C16H16O4S and a molecular weight of 304.37 g/mol. Its IUPAC name is 8-(benzenesulfonyl)-4-hydroxy-4,5,6,7-tetrahydro-1H-azulen-2-one.

Molecular Properties

Compound Name8-(benzenesulfonyl)-4-hydroxy-4,5,6,7-tetrahydro-1H-azulen-2-one
PubChem CID11066666
Molecular FormulaC16H16O4S
Molecular Weight304.37 g/mol
Exact Mass304.08
IUPAC Name8-(benzenesulfonyl)-4-hydroxy-4,5,6,7-tetrahydro-1H-azulen-2-one
SMILESO=C1C=C2C(=C(S(=O)(=O)c3ccccc3)CCCC2O)C1
InChIInChI=1S/C16H16O4S/c17-11-9-13-14(10-11)16(8-4-7-15(13)18)21(19,20)12-5-2-1-3-6-12/h1-3,5-6,9,15,18H,4,7-8,10H2
InChIKeyNXEMFOAUIDQDKI-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

2-(benzenesulfonylmethyl)-3-[(E)-3-hydroxyoct-1-enyl]cyclopent-2-en-1-one
CID 101649937
2-(Benzenesulfonyl)-5-hydroxycyclopentadecan-1-one
CID 71414414
Ethyl 9-[3-(benzenesulfonyl)-5-(3-hydroxyoct-1-enyl)-2-oxocyclopent-3-en-1-ylidene]nonanoate
CID 54433970
ethyl (9Z)-9-[3-(benzenesulfonyl)-5-[(E)-3-hydroxyoct-1-enyl]-2-oxocyclopent-3-en-1-ylidene]nonanoate
CID 67874916
8-(benzenesulfonyl)-7-[tert-butyl(dimethyl)silyl]oxy-4,5,6,7-tetrahydro-1H-azulen-2-one
CID 10938668
8-(benzenesulfonyl)-7-hydroxy-4,5,6,7-tetrahydro-1H-azulen-2-one
CID 10990344
8-(benzenesulfonyl)-4-hydroxy-3-trimethylsilyl-4,5,6,7-tetrahydro-1H-azulen-2-one
CID 10992444
8-(benzenesulfonyl)-4-hydroxy-3-phenyl-4,5,6,7-tetrahydro-1H-azulen-2-one
CID 11014395
8-(benzenesulfonyl)-4-[tert-butyl(dimethyl)silyl]oxy-3-trimethylsilyl-4,5,6,7-tetrahydro-1H-azulen-2-one
CID 11049258
8-(benzenesulfonyl)-7-hydroxy-3-phenyl-4,5,6,7-tetrahydro-1H-azulen-2-one
CID 11079435
8-(benzenesulfonyl)-7-hydroxy-3-trimethylsilyl-4,5,6,7-tetrahydro-1H-azulen-2-one
CID 11760595
8-(benzenesulfonyl)-4-[tert-butyl(dimethyl)silyl]oxy-4,5,6,7-tetrahydro-1H-azulen-2-one
CID 11761565

Frequently Asked Questions

What is the IUPAC name of 8-(benzenesulfonyl)-4-hydroxy-4,5,6,7-tetrahydro-1H-azulen-2-one?
The IUPAC name of 8-(benzenesulfonyl)-4-hydroxy-4,5,6,7-tetrahydro-1H-azulen-2-one (CID 11066666) is 8-(benzenesulfonyl)-4-hydroxy-4,5,6,7-tetrahydro-1H-azulen-2-one.
What is the SMILES notation for 8-(benzenesulfonyl)-4-hydroxy-4,5,6,7-tetrahydro-1H-azulen-2-one?
The canonical SMILES for 8-(benzenesulfonyl)-4-hydroxy-4,5,6,7-tetrahydro-1H-azulen-2-one is O=C1C=C2C(=C(S(=O)(=O)c3ccccc3)CCCC2O)C1.
What is the InChIKey of 8-(benzenesulfonyl)-4-hydroxy-4,5,6,7-tetrahydro-1H-azulen-2-one?
The InChIKey is NXEMFOAUIDQDKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O4S/c17-11-9-13-14(10-11)16(8-4-7-15(13)18)21(19,20)12-5-2-1-3-6-12/h1-3,5-6,9,15,18H,4,7-8,10H2.
What are the key properties of 8-(benzenesulfonyl)-4-hydroxy-4,5,6,7-tetrahydro-1H-azulen-2-one?
8-(benzenesulfonyl)-4-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)-4-hydroxy-4,5,6,7-tetrahydro-1H-azulen-2-one is sourced from PubChem (CID 11066666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).