dimethyl 7-[(4-methylphenyl)sulfonylmethyl]-6,7-dihydro-4H-1-benzothiophene-5,5-dicarboxylate

C20H22O6S2 — CID 11122697

IUPACdimethyl 7-[(4-methylphenyl)sulfonylmethyl]-6,7-dihydro-4H-1-benzothiophene-5,5-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)Cc2ccsc2C(CS(=O)(=O)c2ccc(C)cc2)C1
InChIInChI=1S/C20H22O6S2/c1-13-4-6-16(7-5-13)28(23,24)12-15-11-20(18(21)25-2,19(22)26-3)10-14-8-9-27-17(14)15/h4-9,15H,10-12H2,1-3H3
InChIKeyBYKRIROZTJHNOF-UHFFFAOYSA-N
MW422.52 g/mol
LogP2.89
Rot. Bonds5

About dimethyl 7-[(4-methylphenyl)sulfonylmethyl]-6,7-dihydro-4H-1-benzothiophene-5,5-dicarboxylate

dimethyl 7-[(4-methylphenyl)sulfonylmethyl]-6,7-dihydro-4H-1-benzothiophene-5,5-dicarboxylate (PubChem CID 11122697) has the molecular formula C20H22O6S2 and a molecular weight of 422.52 g/mol. Its IUPAC name is dimethyl 7-[(4-methylphenyl)sulfonylmethyl]-6,7-dihydro-4H-1-benzothiophene-5,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 7-[(4-methylphenyl)sulfonylmethyl]-6,7-dihydro-4H-1-benzothiophene-5,5-dicarboxylate
PubChem CID11122697
Molecular FormulaC20H22O6S2
Molecular Weight422.52 g/mol
Exact Mass422.09
IUPAC Namedimethyl 7-[(4-methylphenyl)sulfonylmethyl]-6,7-dihydro-4H-1-benzothiophene-5,5-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)Cc2ccsc2C(CS(=O)(=O)c2ccc(C)cc2)C1
InChIInChI=1S/C20H22O6S2/c1-13-4-6-16(7-5-13)28(23,24)12-15-11-20(18(21)25-2,19(22)26-3)10-14-8-9-27-17(14)15/h4-9,15H,10-12H2,1-3H3
InChIKeyBYKRIROZTJHNOF-UHFFFAOYSA-N
XLogP2.89
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.52
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

dipropan-2-yl 6-methoxy-4-[(4-methylphenyl)sulfonylmethyl]-3,4-dihydro-1H-naphthalene-2,2-dicarboxylate
CID 15423562
dimethyl 3-[(4-methylphenyl)sulfonylmethyl]-4-[phenyl(phenylselanyl)methyl]cyclopentane-1,1-dicarboxylate
CID 101221914
trans-diethyl (3R,4S)-3-(1-bromo-2-methoxy-2-oxoethyl)-4-[(4-methylphenyl)sulfonylmethyl]cyclopentane-1,1-dicarboxylate
CID 11756870
1-[[(1R)-2,2-dichlorocyclopropyl]methylsulfonyl]-4-methylbenzene
CID 748157
methyl 1-[2-(4-methylphenyl)acetyl]cyclopropane-1-carboxylate
CID 147637134
tetramethyl 1-ethenyl-7-(4-methylphenyl)sulfonyl-7-azabicyclo[4.2.1]nonane-3,3,8,8-tetracarboxylate
CID 162401500
methyl 4-(4-methylphenyl)sulfonyloxane-4-carboxylate
CID 3239604
3-(4-methylphenyl)sulfonyl-2-oxopropanal
CID 174250948
bis[2-(4-methylphenyl)sulfonylethyl] oxalate
CID 58807069
methyl 1-[4-(1-methoxycarbonyl-2-methylcyclopropyl)sulfonylphenyl]sulfonyl-2-methylcyclopropane-1-carboxylate
CID 118199289
1-[[4,5-dimethyl-2-[(4-methylphenyl)sulfonylmethyl]cyclohexyl]methylsulfonyl]-4-methylbenzene
CID 135305328
dimethyl 2-acetyl-1,3-dihydroindene-2,5-dicarboxylate
CID 10468672

Frequently Asked Questions

What is the IUPAC name of dimethyl 7-[(4-methylphenyl)sulfonylmethyl]-6,7-dihydro-4H-1-benzothiophene-5,5-dicarboxylate?
The IUPAC name of dimethyl 7-[(4-methylphenyl)sulfonylmethyl]-6,7-dihydro-4H-1-benzothiophene-5,5-dicarboxylate (CID 11122697) is dimethyl 7-[(4-methylphenyl)sulfonylmethyl]-6,7-dihydro-4H-1-benzothiophene-5,5-dicarboxylate.
What is the SMILES notation for dimethyl 7-[(4-methylphenyl)sulfonylmethyl]-6,7-dihydro-4H-1-benzothiophene-5,5-dicarboxylate?
The canonical SMILES for dimethyl 7-[(4-methylphenyl)sulfonylmethyl]-6,7-dihydro-4H-1-benzothiophene-5,5-dicarboxylate is COC(=O)C1(C(=O)OC)Cc2ccsc2C(CS(=O)(=O)c2ccc(C)cc2)C1.
What is the InChIKey of dimethyl 7-[(4-methylphenyl)sulfonylmethyl]-6,7-dihydro-4H-1-benzothiophene-5,5-dicarboxylate?
The InChIKey is BYKRIROZTJHNOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22O6S2/c1-13-4-6-16(7-5-13)28(23,24)12-15-11-20(18(21)25-2,19(22)26-3)10-14-8-9-27-17(14)15/h4-9,15H,10-12H2,1-3H3.
What are the key properties of dimethyl 7-[(4-methylphenyl)sulfonylmethyl]-6,7-dihydro-4H-1-benzothiophene-5,5-dicarboxylate?
dimethyl 7-[(4-methylphenyl)sulfonylmethyl]-6,7-dihydro-4H-1-benzothiophene-5,5-dicarboxylate has a molecular weight of 422.52 g/mol, XLogP of 2.89, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 7-[(4-methylphenyl)sulfonylmethyl]-6,7-dihydro-4H-1-benzothiophene-5,5-dicarboxylate is sourced from PubChem (CID 11122697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).