(5E,9E)-3-(benzenesulfonyl)-5,9-dimethyl-1-oxacycloundeca-5,9-dien-2-one

C18H22O4S — CID 10980553

IUPAC(5E,9E)-3-(benzenesulfonyl)-5,9-dimethyl-1-oxacycloundeca-5,9-dien-2-one
SMILESC/C1=C\COC(=O)C(S(=O)(=O)c2ccccc2)C/C(C)=C/CC1
InChIInChI=1S/C18H22O4S/c1-14-7-6-8-15(2)13-17(18(19)22-12-11-14)23(20,21)16-9-4-3-5-10-16/h3-5,8-11,17H,6-7,12-13H2,1-2H3/b14-11+,15-8+
InChIKeyLDTCZMULKMRRTB-GGQZXFEVSA-N
MW334.44 g/mol
LogP3.45
Rot. Bonds2

About (5E,9E)-3-(benzenesulfonyl)-5,9-dimethyl-1-oxacycloundeca-5,9-dien-2-one

(5E,9E)-3-(benzenesulfonyl)-5,9-dimethyl-1-oxacycloundeca-5,9-dien-2-one (PubChem CID 10980553) has the molecular formula C18H22O4S and a molecular weight of 334.44 g/mol. Its IUPAC name is (5E,9E)-3-(benzenesulfonyl)-5,9-dimethyl-1-oxacycloundeca-5,9-dien-2-one.

Molecular Properties

Compound Name(5E,9E)-3-(benzenesulfonyl)-5,9-dimethyl-1-oxacycloundeca-5,9-dien-2-one
PubChem CID10980553
Molecular FormulaC18H22O4S
Molecular Weight334.44 g/mol
Exact Mass334.12
IUPAC Name(5E,9E)-3-(benzenesulfonyl)-5,9-dimethyl-1-oxacycloundeca-5,9-dien-2-one
SMILESC/C1=C\COC(=O)C(S(=O)(=O)c2ccccc2)C/C(C)=C/CC1
InChIInChI=1S/C18H22O4S/c1-14-7-6-8-15(2)13-17(18(19)22-12-11-14)23(20,21)16-9-4-3-5-10-16/h3-5,8-11,17H,6-7,12-13H2,1-2H3/b14-11+,15-8+
InChIKeyLDTCZMULKMRRTB-GGQZXFEVSA-N
XLogP3.45
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.44
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Ethyl (phenylsulphonyl)acetate
CID 82078
2-(Benzenesulfonyl)ethyl prop-2-enoate
CID 44377390
2-(Benzenesulfonyl)ethyl acetate
CID 44377376
Ethyl 3,3-dimethyl-4-oxo-5-(phenylsulfonyl)pentanoate
CID 44437616
Ethyl 2-((phenylsulfonyl)methyl)acrylate
CID 361163
[(2E,6E,8E)-5-(benzenesulfonyl)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,6,8-trienyl] acetate
CID 5358823
2-(benzenesulfonyl)ethyl (E)-oct-2-enoate
CID 44377391
Ethyl 2-(benzenesulfonyl)-1-fluorocyclopropane-1-carboxylate
CID 135063084
ethyl (2E)-3-(phenylsulfonyl)prop-2-enoate
CID 2257821
Ethyl 2-(benzenesulfonyl)propanoate
CID 10728867
Ethyl 3-(phenylsulfonyl)propanoate
CID 14936371
Methyl 11-(phenylsulfonyl)undecanoate
CID 229572

Frequently Asked Questions

What is the IUPAC name of (5E,9E)-3-(benzenesulfonyl)-5,9-dimethyl-1-oxacycloundeca-5,9-dien-2-one?
The IUPAC name of (5E,9E)-3-(benzenesulfonyl)-5,9-dimethyl-1-oxacycloundeca-5,9-dien-2-one (CID 10980553) is (5E,9E)-3-(benzenesulfonyl)-5,9-dimethyl-1-oxacycloundeca-5,9-dien-2-one.
What is the SMILES notation for (5E,9E)-3-(benzenesulfonyl)-5,9-dimethyl-1-oxacycloundeca-5,9-dien-2-one?
The canonical SMILES for (5E,9E)-3-(benzenesulfonyl)-5,9-dimethyl-1-oxacycloundeca-5,9-dien-2-one is C/C1=C\COC(=O)C(S(=O)(=O)c2ccccc2)C/C(C)=C/CC1.
What is the InChIKey of (5E,9E)-3-(benzenesulfonyl)-5,9-dimethyl-1-oxacycloundeca-5,9-dien-2-one?
The InChIKey is LDTCZMULKMRRTB-GGQZXFEVSA-N. The full InChI is InChI=1S/C18H22O4S/c1-14-7-6-8-15(2)13-17(18(19)22-12-11-14)23(20,21)16-9-4-3-5-10-16/h3-5,8-11,17H,6-7,12-13H2,1-2H3/b14-11+,15-8+.
What are the key properties of (5E,9E)-3-(benzenesulfonyl)-5,9-dimethyl-1-oxacycloundeca-5,9-dien-2-one?
(5E,9E)-3-(benzenesulfonyl)-5,9-dimethyl-1-oxacycloundeca-5,9-dien-2-one has a molecular weight of 334.44 g/mol, XLogP of 3.45, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E,9E)-3-(benzenesulfonyl)-5,9-dimethyl-1-oxacycloundeca-5,9-dien-2-one is sourced from PubChem (CID 10980553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).