methyl 2-[6-(benzenesulfonyl)cyclohexa-2,4-dien-1-yl]acetate

C15H16O4S — CID 11112826

IUPACmethyl 2-[6-(benzenesulfonyl)cyclohexa-2,4-dien-1-yl]acetate
SMILESCOC(=O)CC1C=CC=CC1S(=O)(=O)c1ccccc1
InChIInChI=1S/C15H16O4S/c1-19-15(16)11-12-7-5-6-10-14(12)20(17,18)13-8-3-2-4-9-13/h2-10,12,14H,11H2,1H3
InChIKeySDIPPJZUYHSMSV-UHFFFAOYSA-N
MW292.36 g/mol
LogP2.13
Rot. Bonds4

About methyl 2-[6-(benzenesulfonyl)cyclohexa-2,4-dien-1-yl]acetate

methyl 2-[6-(benzenesulfonyl)cyclohexa-2,4-dien-1-yl]acetate (PubChem CID 11112826) has the molecular formula C15H16O4S and a molecular weight of 292.36 g/mol. Its IUPAC name is methyl 2-[6-(benzenesulfonyl)cyclohexa-2,4-dien-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[6-(benzenesulfonyl)cyclohexa-2,4-dien-1-yl]acetate
PubChem CID11112826
Molecular FormulaC15H16O4S
Molecular Weight292.36 g/mol
Exact Mass292.08
IUPAC Namemethyl 2-[6-(benzenesulfonyl)cyclohexa-2,4-dien-1-yl]acetate
SMILESCOC(=O)CC1C=CC=CC1S(=O)(=O)c1ccccc1
InChIInChI=1S/C15H16O4S/c1-19-15(16)11-12-7-5-6-10-14(12)20(17,18)13-8-3-2-4-9-13/h2-10,12,14H,11H2,1H3
InChIKeySDIPPJZUYHSMSV-UHFFFAOYSA-N
XLogP2.13
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.36
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Ethyl (phenylsulphonyl)acetate
CID 82078
Methyl phenylsulfonyl acetate
CID 555619
Methyl 3-(phenylsulfonyl)propionate
CID 4193353
2-(Benzenesulfonyl)ethyl acetate
CID 44377376
Ethyl 3,3-dimethyl-4-oxo-5-(phenylsulfonyl)pentanoate
CID 44437616
Methyl 3-(4-methylphenyl)sulfonylpropanoate
CID 759357
Ethyl 5-[(4-methylphenyl)sulfonyl]-3-oxopentanoate
CID 71310786
Methyl 2-(benzenesulfonyl)-2-fluoroacetate
CID 14929166
Ethyl 2-(benzenesulfonyl)-1-fluorocyclopropane-1-carboxylate
CID 135063084
Ethyl 2-(benzenesulfonyl)propanoate
CID 10728867
Ethyl 2-tosylpropanoate
CID 10848678
(1R,5S)-1-(Phenylsulfonyl)-3-oxabicyclo[3.1.0]hexan-2-one
CID 11096656

Frequently Asked Questions

What is the IUPAC name of methyl 2-[6-(benzenesulfonyl)cyclohexa-2,4-dien-1-yl]acetate?
The IUPAC name of methyl 2-[6-(benzenesulfonyl)cyclohexa-2,4-dien-1-yl]acetate (CID 11112826) is methyl 2-[6-(benzenesulfonyl)cyclohexa-2,4-dien-1-yl]acetate.
What is the SMILES notation for methyl 2-[6-(benzenesulfonyl)cyclohexa-2,4-dien-1-yl]acetate?
The canonical SMILES for methyl 2-[6-(benzenesulfonyl)cyclohexa-2,4-dien-1-yl]acetate is COC(=O)CC1C=CC=CC1S(=O)(=O)c1ccccc1.
What is the InChIKey of methyl 2-[6-(benzenesulfonyl)cyclohexa-2,4-dien-1-yl]acetate?
The InChIKey is SDIPPJZUYHSMSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16O4S/c1-19-15(16)11-12-7-5-6-10-14(12)20(17,18)13-8-3-2-4-9-13/h2-10,12,14H,11H2,1H3.
What are the key properties of methyl 2-[6-(benzenesulfonyl)cyclohexa-2,4-dien-1-yl]acetate?
methyl 2-[6-(benzenesulfonyl)cyclohexa-2,4-dien-1-yl]acetate has a molecular weight of 292.36 g/mol, XLogP of 2.13, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[6-(benzenesulfonyl)cyclohexa-2,4-dien-1-yl]acetate is sourced from PubChem (CID 11112826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).