(5Z)-8-(benzenesulfonyl)-3,4,7,8-tetrahydro-2H-oxonin-9-one

C14H16O4S — CID 10901996

IUPAC(5Z)-8-(benzenesulfonyl)-3,4,7,8-tetrahydro-2H-oxonin-9-one
SMILESO=C1OCCC/C=C\CC1S(=O)(=O)c1ccccc1
InChIInChI=1S/C14H16O4S/c15-14-13(10-6-1-2-7-11-18-14)19(16,17)12-8-4-3-5-9-12/h1,3-6,8-9,13H,2,7,10-11H2/b6-1-
InChIKeyXHZAOIOGJYQBRC-BHQIHCQQSA-N
MW280.34 g/mol
LogP2.11
Rot. Bonds2

About (5Z)-8-(benzenesulfonyl)-3,4,7,8-tetrahydro-2H-oxonin-9-one

(5Z)-8-(benzenesulfonyl)-3,4,7,8-tetrahydro-2H-oxonin-9-one (PubChem CID 10901996) has the molecular formula C14H16O4S and a molecular weight of 280.34 g/mol. Its IUPAC name is (5Z)-8-(benzenesulfonyl)-3,4,7,8-tetrahydro-2H-oxonin-9-one.

Molecular Properties

Compound Name(5Z)-8-(benzenesulfonyl)-3,4,7,8-tetrahydro-2H-oxonin-9-one
PubChem CID10901996
Molecular FormulaC14H16O4S
Molecular Weight280.34 g/mol
Exact Mass280.08
IUPAC Name(5Z)-8-(benzenesulfonyl)-3,4,7,8-tetrahydro-2H-oxonin-9-one
SMILESO=C1OCCC/C=C\CC1S(=O)(=O)c1ccccc1
InChIInChI=1S/C14H16O4S/c15-14-13(10-6-1-2-7-11-18-14)19(16,17)12-8-4-3-5-9-12/h1,3-6,8-9,13H,2,7,10-11H2/b6-1-
InChIKeyXHZAOIOGJYQBRC-BHQIHCQQSA-N
XLogP2.11
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.34
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5Z)-8-(benzenesulfonyl)-3,4,7,8-tetrahydro-2H-oxonin-9-one?
The IUPAC name of (5Z)-8-(benzenesulfonyl)-3,4,7,8-tetrahydro-2H-oxonin-9-one (CID 10901996) is (5Z)-8-(benzenesulfonyl)-3,4,7,8-tetrahydro-2H-oxonin-9-one.
What is the SMILES notation for (5Z)-8-(benzenesulfonyl)-3,4,7,8-tetrahydro-2H-oxonin-9-one?
The canonical SMILES for (5Z)-8-(benzenesulfonyl)-3,4,7,8-tetrahydro-2H-oxonin-9-one is O=C1OCCC/C=C\CC1S(=O)(=O)c1ccccc1.
What is the InChIKey of (5Z)-8-(benzenesulfonyl)-3,4,7,8-tetrahydro-2H-oxonin-9-one?
The InChIKey is XHZAOIOGJYQBRC-BHQIHCQQSA-N. The full InChI is InChI=1S/C14H16O4S/c15-14-13(10-6-1-2-7-11-18-14)19(16,17)12-8-4-3-5-9-12/h1,3-6,8-9,13H,2,7,10-11H2/b6-1-.
What are the key properties of (5Z)-8-(benzenesulfonyl)-3,4,7,8-tetrahydro-2H-oxonin-9-one?
(5Z)-8-(benzenesulfonyl)-3,4,7,8-tetrahydro-2H-oxonin-9-one has a molecular weight of 280.34 g/mol, XLogP of 2.11, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-8-(benzenesulfonyl)-3,4,7,8-tetrahydro-2H-oxonin-9-one is sourced from PubChem (CID 10901996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).