dimethyl 8-cyano-4-[(4-methylphenyl)sulfonylmethyl]-3,4-dihydro-1H-naphthalene-2,2-dicarboxylate

C23H23NO6S — CID 11102264

IUPACdimethyl 8-cyano-4-[(4-methylphenyl)sulfonylmethyl]-3,4-dihydro-1H-naphthalene-2,2-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)Cc2c(C#N)cccc2C(CS(=O)(=O)c2ccc(C)cc2)C1
InChIInChI=1S/C23H23NO6S/c1-15-7-9-18(10-8-15)31(27,28)14-17-11-23(21(25)29-2,22(26)30-3)12-20-16(13-24)5-4-6-19(17)20/h4-10,17H,11-12,14H2,1-3H3
InChIKeyPERBSROCJCQAMV-UHFFFAOYSA-N
MW441.51 g/mol
LogP2.70
Rot. Bonds5

About dimethyl 8-cyano-4-[(4-methylphenyl)sulfonylmethyl]-3,4-dihydro-1H-naphthalene-2,2-dicarboxylate

dimethyl 8-cyano-4-[(4-methylphenyl)sulfonylmethyl]-3,4-dihydro-1H-naphthalene-2,2-dicarboxylate (PubChem CID 11102264) has the molecular formula C23H23NO6S and a molecular weight of 441.51 g/mol. Its IUPAC name is dimethyl 8-cyano-4-[(4-methylphenyl)sulfonylmethyl]-3,4-dihydro-1H-naphthalene-2,2-dicarboxylate.

Molecular Properties

Compound Namedimethyl 8-cyano-4-[(4-methylphenyl)sulfonylmethyl]-3,4-dihydro-1H-naphthalene-2,2-dicarboxylate
PubChem CID11102264
Molecular FormulaC23H23NO6S
Molecular Weight441.51 g/mol
Exact Mass441.12
IUPAC Namedimethyl 8-cyano-4-[(4-methylphenyl)sulfonylmethyl]-3,4-dihydro-1H-naphthalene-2,2-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)Cc2c(C#N)cccc2C(CS(=O)(=O)c2ccc(C)cc2)C1
InChIInChI=1S/C23H23NO6S/c1-15-7-9-18(10-8-15)31(27,28)14-17-11-23(21(25)29-2,22(26)30-3)12-20-16(13-24)5-4-6-19(17)20/h4-10,17H,11-12,14H2,1-3H3
InChIKeyPERBSROCJCQAMV-UHFFFAOYSA-N
XLogP2.70
TPSA110.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.51
LogP ≤ 52.70
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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Frequently Asked Questions

What is the IUPAC name of dimethyl 8-cyano-4-[(4-methylphenyl)sulfonylmethyl]-3,4-dihydro-1H-naphthalene-2,2-dicarboxylate?
The IUPAC name of dimethyl 8-cyano-4-[(4-methylphenyl)sulfonylmethyl]-3,4-dihydro-1H-naphthalene-2,2-dicarboxylate (CID 11102264) is dimethyl 8-cyano-4-[(4-methylphenyl)sulfonylmethyl]-3,4-dihydro-1H-naphthalene-2,2-dicarboxylate.
What is the SMILES notation for dimethyl 8-cyano-4-[(4-methylphenyl)sulfonylmethyl]-3,4-dihydro-1H-naphthalene-2,2-dicarboxylate?
The canonical SMILES for dimethyl 8-cyano-4-[(4-methylphenyl)sulfonylmethyl]-3,4-dihydro-1H-naphthalene-2,2-dicarboxylate is COC(=O)C1(C(=O)OC)Cc2c(C#N)cccc2C(CS(=O)(=O)c2ccc(C)cc2)C1.
What is the InChIKey of dimethyl 8-cyano-4-[(4-methylphenyl)sulfonylmethyl]-3,4-dihydro-1H-naphthalene-2,2-dicarboxylate?
The InChIKey is PERBSROCJCQAMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23NO6S/c1-15-7-9-18(10-8-15)31(27,28)14-17-11-23(21(25)29-2,22(26)30-3)12-20-16(13-24)5-4-6-19(17)20/h4-10,17H,11-12,14H2,1-3H3.
What are the key properties of dimethyl 8-cyano-4-[(4-methylphenyl)sulfonylmethyl]-3,4-dihydro-1H-naphthalene-2,2-dicarboxylate?
dimethyl 8-cyano-4-[(4-methylphenyl)sulfonylmethyl]-3,4-dihydro-1H-naphthalene-2,2-dicarboxylate has a molecular weight of 441.51 g/mol, XLogP of 2.70, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 8-cyano-4-[(4-methylphenyl)sulfonylmethyl]-3,4-dihydro-1H-naphthalene-2,2-dicarboxylate is sourced from PubChem (CID 11102264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).