(5E)-3-(benzenesulfonyl)-1-oxacyclohexadec-5-en-2-one

C21H30O4S — CID 134900710

IUPAC(5E)-3-(benzenesulfonyl)-1-oxacyclohexadec-5-en-2-one
SMILESO=C1OCCCCCCCCCC/C=C/CC1S(=O)(=O)c1ccccc1
InChIInChI=1S/C21H30O4S/c22-21-20(26(23,24)19-15-11-10-12-16-19)17-13-8-6-4-2-1-3-5-7-9-14-18-25-21/h8,10-13,15-16,20H,1-7,9,14,17-18H2/b13-8+
InChIKeyYPXGCHDFCWUWNT-MDWZMJQESA-N
MW378.53 g/mol
LogP4.84
Rot. Bonds2

About (5E)-3-(benzenesulfonyl)-1-oxacyclohexadec-5-en-2-one

(5E)-3-(benzenesulfonyl)-1-oxacyclohexadec-5-en-2-one (PubChem CID 134900710) has the molecular formula C21H30O4S and a molecular weight of 378.53 g/mol. Its IUPAC name is (5E)-3-(benzenesulfonyl)-1-oxacyclohexadec-5-en-2-one.

Molecular Properties

Compound Name(5E)-3-(benzenesulfonyl)-1-oxacyclohexadec-5-en-2-one
PubChem CID134900710
Molecular FormulaC21H30O4S
Molecular Weight378.53 g/mol
Exact Mass378.19
IUPAC Name(5E)-3-(benzenesulfonyl)-1-oxacyclohexadec-5-en-2-one
SMILESO=C1OCCCCCCCCCC/C=C/CC1S(=O)(=O)c1ccccc1
InChIInChI=1S/C21H30O4S/c22-21-20(26(23,24)19-15-11-10-12-16-19)17-13-8-6-4-2-1-3-5-7-9-14-18-25-21/h8,10-13,15-16,20H,1-7,9,14,17-18H2/b13-8+
InChIKeyYPXGCHDFCWUWNT-MDWZMJQESA-N
XLogP4.84
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.53
LogP ≤ 54.84
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
Methyl phenylsulfonyl acetate
CID 555619
Methyl 3-(phenylsulfonyl)propionate
CID 4193353
Sulfone, 2-acetoxypropyl phenyl
CID 538760
Ethyl 3,3-bis(benzenesulfonyl)propanoate
CID 279787
2-(Benzenesulfonyl)ethyl acetate
CID 44377376
2-Octoxyethylsulfonylbenzene
CID 44377556
Ethyl 2-fluoro-2-(phenylsulfonyl)acetate
CID 14064388
Ethyl 2-(benzenesulfonyl)-1-fluorocyclopropane-1-carboxylate
CID 135063084
Ethyl 2-(benzenesulfonyl)propanoate
CID 10728867
Butanoic acid, 2-(phenylthio)-, ethyl ester
CID 11107005
(Phenylthio)acetic acid, octyl ester
CID 531629

Frequently Asked Questions

What is the IUPAC name of (5E)-3-(benzenesulfonyl)-1-oxacyclohexadec-5-en-2-one?
The IUPAC name of (5E)-3-(benzenesulfonyl)-1-oxacyclohexadec-5-en-2-one (CID 134900710) is (5E)-3-(benzenesulfonyl)-1-oxacyclohexadec-5-en-2-one.
What is the SMILES notation for (5E)-3-(benzenesulfonyl)-1-oxacyclohexadec-5-en-2-one?
The canonical SMILES for (5E)-3-(benzenesulfonyl)-1-oxacyclohexadec-5-en-2-one is O=C1OCCCCCCCCCC/C=C/CC1S(=O)(=O)c1ccccc1.
What is the InChIKey of (5E)-3-(benzenesulfonyl)-1-oxacyclohexadec-5-en-2-one?
The InChIKey is YPXGCHDFCWUWNT-MDWZMJQESA-N. The full InChI is InChI=1S/C21H30O4S/c22-21-20(26(23,24)19-15-11-10-12-16-19)17-13-8-6-4-2-1-3-5-7-9-14-18-25-21/h8,10-13,15-16,20H,1-7,9,14,17-18H2/b13-8+.
What are the key properties of (5E)-3-(benzenesulfonyl)-1-oxacyclohexadec-5-en-2-one?
(5E)-3-(benzenesulfonyl)-1-oxacyclohexadec-5-en-2-one has a molecular weight of 378.53 g/mol, XLogP of 4.84, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-3-(benzenesulfonyl)-1-oxacyclohexadec-5-en-2-one is sourced from PubChem (CID 134900710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).