methyl 2-(benzenesulfonyl)-2-[(1S,6R)-4-methoxy-6-methylcyclohexa-2,4-dien-1-yl]acetate

C17H20O5S — CID 134886532

IUPACmethyl 2-(benzenesulfonyl)-2-[(1S,6R)-4-methoxy-6-methylcyclohexa-2,4-dien-1-yl]acetate
SMILESCOC(=O)C([C@H]1C=CC(OC)=C[C@H]1C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C17H20O5S/c1-12-11-13(21-2)9-10-15(12)16(17(18)22-3)23(19,20)14-7-5-4-6-8-14/h4-12,15-16H,1-3H3/t12-,15+,16?/m1/s1
InChIKeyZHBVHVFJYYNBPI-AVPQSEQGSA-N
MW336.41 g/mol
LogP2.35
Rot. Bonds5

About methyl 2-(benzenesulfonyl)-2-[(1S,6R)-4-methoxy-6-methylcyclohexa-2,4-dien-1-yl]acetate

methyl 2-(benzenesulfonyl)-2-[(1S,6R)-4-methoxy-6-methylcyclohexa-2,4-dien-1-yl]acetate (PubChem CID 134886532) has the molecular formula C17H20O5S and a molecular weight of 336.41 g/mol. Its IUPAC name is methyl 2-(benzenesulfonyl)-2-[(1S,6R)-4-methoxy-6-methylcyclohexa-2,4-dien-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-(benzenesulfonyl)-2-[(1S,6R)-4-methoxy-6-methylcyclohexa-2,4-dien-1-yl]acetate
PubChem CID134886532
Molecular FormulaC17H20O5S
Molecular Weight336.41 g/mol
Exact Mass336.10
IUPAC Namemethyl 2-(benzenesulfonyl)-2-[(1S,6R)-4-methoxy-6-methylcyclohexa-2,4-dien-1-yl]acetate
SMILESCOC(=O)C([C@H]1C=CC(OC)=C[C@H]1C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C17H20O5S/c1-12-11-13(21-2)9-10-15(12)16(17(18)22-3)23(19,20)14-7-5-4-6-8-14/h4-12,15-16H,1-3H3/t12-,15+,16?/m1/s1
InChIKeyZHBVHVFJYYNBPI-AVPQSEQGSA-N
XLogP2.35
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.41
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 2-(benzenesulfonyl)-2-[(1S,6R)-4-methoxy-6-methylcyclohexa-2,4-dien-1-yl]acetate with MolForge

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Related Compounds

Methyl 1-[2-(benzenesulfonyl)acetyl]-5,10-dimethyl-7-propan-2-ylheptalene-2-carboxylate
CID 12109954
methyl (3R)-2-(benzenesulfonyl)-3-methylpent-4-enoate
CID 11219383
[(E)-3-(benzenesulfonyl)-2-methyldodec-5-en-4-yl] acetate
CID 13265395
methyl (1R,2R)-4-(benzenesulfonyl)-2-methylcyclohex-3-ene-1-carboxylate
CID 13897753
Methyl 4-(benzenesulfonyl)cyclohex-3-ene-1-carboxylate
CID 13897758
Methyl 3-(benzenesulfonyl)cyclohex-3-ene-1-carboxylate
CID 13897759
methyl (1S,5S)-5-(benzenesulfonyl)cyclohex-3-ene-1-carboxylate
CID 101686029
[2-[2-(Benzenesulfonyl)ethyl]cyclohex-2-en-1-yl] butanoate
CID 101805319
methyl (3R)-2-(benzenesulfonyl)-3-ethenyloct-7-enoate
CID 102238796
dimethyl (2R,3R)-3-(benzenesulfonylmethyl)-5-methyl-2,3-dihydroheptalene-1,2-dicarboxylate
CID 102451362
Methyl 7-((ethoxycarbonyl)oxy)-6-methyl-2-(phenylsulfonyl)hept-5-enoate
CID 129824812
[(E)-8-acetyloxyoct-6-en-2-yl] 2-(benzenesulfonyl)acetate
CID 134872643

Frequently Asked Questions

What is the IUPAC name of methyl 2-(benzenesulfonyl)-2-[(1S,6R)-4-methoxy-6-methylcyclohexa-2,4-dien-1-yl]acetate?
The IUPAC name of methyl 2-(benzenesulfonyl)-2-[(1S,6R)-4-methoxy-6-methylcyclohexa-2,4-dien-1-yl]acetate (CID 134886532) is methyl 2-(benzenesulfonyl)-2-[(1S,6R)-4-methoxy-6-methylcyclohexa-2,4-dien-1-yl]acetate.
What is the SMILES notation for methyl 2-(benzenesulfonyl)-2-[(1S,6R)-4-methoxy-6-methylcyclohexa-2,4-dien-1-yl]acetate?
The canonical SMILES for methyl 2-(benzenesulfonyl)-2-[(1S,6R)-4-methoxy-6-methylcyclohexa-2,4-dien-1-yl]acetate is COC(=O)C([C@H]1C=CC(OC)=C[C@H]1C)S(=O)(=O)c1ccccc1.
What is the InChIKey of methyl 2-(benzenesulfonyl)-2-[(1S,6R)-4-methoxy-6-methylcyclohexa-2,4-dien-1-yl]acetate?
The InChIKey is ZHBVHVFJYYNBPI-AVPQSEQGSA-N. The full InChI is InChI=1S/C17H20O5S/c1-12-11-13(21-2)9-10-15(12)16(17(18)22-3)23(19,20)14-7-5-4-6-8-14/h4-12,15-16H,1-3H3/t12-,15+,16?/m1/s1.
What are the key properties of methyl 2-(benzenesulfonyl)-2-[(1S,6R)-4-methoxy-6-methylcyclohexa-2,4-dien-1-yl]acetate?
methyl 2-(benzenesulfonyl)-2-[(1S,6R)-4-methoxy-6-methylcyclohexa-2,4-dien-1-yl]acetate has a molecular weight of 336.41 g/mol, XLogP of 2.35, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(benzenesulfonyl)-2-[(1S,6R)-4-methoxy-6-methylcyclohexa-2,4-dien-1-yl]acetate is sourced from PubChem (CID 134886532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).