2-(benzenesulfonyl)-5-methoxy-5-methylcyclohexa-1,3-diene

C14H16O3S — CID 141268100

IUPAC2-(benzenesulfonyl)-5-methoxy-5-methylcyclohexa-1,3-diene
SMILESCOC1(C)C=CC(S(=O)(=O)c2ccccc2)=CC1
InChIInChI=1S/C14H16O3S/c1-14(17-2)10-8-13(9-11-14)18(15,16)12-6-4-3-5-7-12/h3-10H,11H2,1-2H3
InChIKeyKRDLJBBDVWVBPC-UHFFFAOYSA-N
MW264.35 g/mol
LogP2.71
Rot. Bonds3

About 2-(benzenesulfonyl)-5-methoxy-5-methylcyclohexa-1,3-diene

2-(benzenesulfonyl)-5-methoxy-5-methylcyclohexa-1,3-diene (PubChem CID 141268100) has the molecular formula C14H16O3S and a molecular weight of 264.35 g/mol. Its IUPAC name is 2-(benzenesulfonyl)-5-methoxy-5-methylcyclohexa-1,3-diene.

Molecular Properties

Compound Name2-(benzenesulfonyl)-5-methoxy-5-methylcyclohexa-1,3-diene
PubChem CID141268100
Molecular FormulaC14H16O3S
Molecular Weight264.35 g/mol
Exact Mass264.08
IUPAC Name2-(benzenesulfonyl)-5-methoxy-5-methylcyclohexa-1,3-diene
SMILESCOC1(C)C=CC(S(=O)(=O)c2ccccc2)=CC1
InChIInChI=1S/C14H16O3S/c1-14(17-2)10-8-13(9-11-14)18(15,16)12-6-4-3-5-7-12/h3-10H,11H2,1-2H3
InChIKeyKRDLJBBDVWVBPC-UHFFFAOYSA-N
XLogP2.71
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.35
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(4-Ethoxycyclohexen-1-yl)sulfonylbenzene
CID 13897760
(2-Methylpropan-2-yl)oxymethylsulfonylbenzene
CID 10868059
4-(2,3,4-trifluorophenyl)sulfonyl-3,6-dihydro-2H-pyran
CID 140171455
5-[Bis(benzenesulfonyl)-fluoromethyl]-5-methoxy-1-prop-1-enylcyclohexa-1,3-diene
CID 141207432
(5E,6Z)-5-[1-(4-fluorophenyl)sulfonyl-2-methoxypropylidene]-2-methylsulfonyl-6-prop-2-enylidenecyclohexa-1,3-diene
CID 141913248
5-(Benzenesulfonyl)-5-ethenyl-6-fluoro-6-methoxycyclohexa-1,3-diene
CID 142628605
5-Ethenyl-6-fluoro-6-methoxy-5-phenylsulfanylcyclohexa-1,3-diene
CID 142628606
5-Ethenyl-6-ethoxy-6-fluoro-5-phenylsulfanylcyclohexa-1,3-diene
CID 142628612
1-Fluoro-4-[(1-methoxycyclohexa-2,4-dien-1-yl)methylsulfanyl]benzene
CID 150256500
[(3S,6S)-6-ethyl-3-methoxycyclohexen-1-yl]sulfonylbenzene
CID 10356327
[(3S,6S)-3-methoxy-6-methylcyclohexen-1-yl]sulfonylbenzene
CID 11777707
2-(Benzenesulfonyl)-1,3-dimethoxy-4,7,12-trimethyl-9-propan-2-ylbenzo[a]heptalene
CID 12109971

Frequently Asked Questions

What is the IUPAC name of 2-(benzenesulfonyl)-5-methoxy-5-methylcyclohexa-1,3-diene?
The IUPAC name of 2-(benzenesulfonyl)-5-methoxy-5-methylcyclohexa-1,3-diene (CID 141268100) is 2-(benzenesulfonyl)-5-methoxy-5-methylcyclohexa-1,3-diene.
What is the SMILES notation for 2-(benzenesulfonyl)-5-methoxy-5-methylcyclohexa-1,3-diene?
The canonical SMILES for 2-(benzenesulfonyl)-5-methoxy-5-methylcyclohexa-1,3-diene is COC1(C)C=CC(S(=O)(=O)c2ccccc2)=CC1.
What is the InChIKey of 2-(benzenesulfonyl)-5-methoxy-5-methylcyclohexa-1,3-diene?
The InChIKey is KRDLJBBDVWVBPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O3S/c1-14(17-2)10-8-13(9-11-14)18(15,16)12-6-4-3-5-7-12/h3-10H,11H2,1-2H3.
What are the key properties of 2-(benzenesulfonyl)-5-methoxy-5-methylcyclohexa-1,3-diene?
2-(benzenesulfonyl)-5-methoxy-5-methylcyclohexa-1,3-diene has a molecular weight of 264.35 g/mol, XLogP of 2.71, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzenesulfonyl)-5-methoxy-5-methylcyclohexa-1,3-diene is sourced from PubChem (CID 141268100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).