dimethyl 6-methyl-4-[(4-methylphenyl)sulfonylmethyl]-3,4-dihydro-1H-naphthalene-2,2-dicarboxylate

C23H26O6S — CID 15423542

IUPACdimethyl 6-methyl-4-[(4-methylphenyl)sulfonylmethyl]-3,4-dihydro-1H-naphthalene-2,2-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)Cc2ccc(C)cc2C(CS(=O)(=O)c2ccc(C)cc2)C1
InChIInChI=1S/C23H26O6S/c1-15-6-9-19(10-7-15)30(26,27)14-18-13-23(21(24)28-3,22(25)29-4)12-17-8-5-16(2)11-20(17)18/h5-11,18H,12-14H2,1-4H3
InChIKeyKYMCUAPZSZSCAA-UHFFFAOYSA-N
MW430.52 g/mol
LogP3.14
Rot. Bonds5

About dimethyl 6-methyl-4-[(4-methylphenyl)sulfonylmethyl]-3,4-dihydro-1H-naphthalene-2,2-dicarboxylate

dimethyl 6-methyl-4-[(4-methylphenyl)sulfonylmethyl]-3,4-dihydro-1H-naphthalene-2,2-dicarboxylate (PubChem CID 15423542) has the molecular formula C23H26O6S and a molecular weight of 430.52 g/mol. Its IUPAC name is dimethyl 6-methyl-4-[(4-methylphenyl)sulfonylmethyl]-3,4-dihydro-1H-naphthalene-2,2-dicarboxylate.

Molecular Properties

Compound Namedimethyl 6-methyl-4-[(4-methylphenyl)sulfonylmethyl]-3,4-dihydro-1H-naphthalene-2,2-dicarboxylate
PubChem CID15423542
Molecular FormulaC23H26O6S
Molecular Weight430.52 g/mol
Exact Mass430.15
IUPAC Namedimethyl 6-methyl-4-[(4-methylphenyl)sulfonylmethyl]-3,4-dihydro-1H-naphthalene-2,2-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)Cc2ccc(C)cc2C(CS(=O)(=O)c2ccc(C)cc2)C1
InChIInChI=1S/C23H26O6S/c1-15-6-9-19(10-7-15)30(26,27)14-18-13-23(21(24)28-3,22(25)29-4)12-17-8-5-16(2)11-20(17)18/h5-11,18H,12-14H2,1-4H3
InChIKeyKYMCUAPZSZSCAA-UHFFFAOYSA-N
XLogP3.14
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.52
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 6-methyl-4-[(4-methylphenyl)sulfonylmethyl]-3,4-dihydro-1H-naphthalene-2,2-dicarboxylate?
The IUPAC name of dimethyl 6-methyl-4-[(4-methylphenyl)sulfonylmethyl]-3,4-dihydro-1H-naphthalene-2,2-dicarboxylate (CID 15423542) is dimethyl 6-methyl-4-[(4-methylphenyl)sulfonylmethyl]-3,4-dihydro-1H-naphthalene-2,2-dicarboxylate.
What is the SMILES notation for dimethyl 6-methyl-4-[(4-methylphenyl)sulfonylmethyl]-3,4-dihydro-1H-naphthalene-2,2-dicarboxylate?
The canonical SMILES for dimethyl 6-methyl-4-[(4-methylphenyl)sulfonylmethyl]-3,4-dihydro-1H-naphthalene-2,2-dicarboxylate is COC(=O)C1(C(=O)OC)Cc2ccc(C)cc2C(CS(=O)(=O)c2ccc(C)cc2)C1.
What is the InChIKey of dimethyl 6-methyl-4-[(4-methylphenyl)sulfonylmethyl]-3,4-dihydro-1H-naphthalene-2,2-dicarboxylate?
The InChIKey is KYMCUAPZSZSCAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26O6S/c1-15-6-9-19(10-7-15)30(26,27)14-18-13-23(21(24)28-3,22(25)29-4)12-17-8-5-16(2)11-20(17)18/h5-11,18H,12-14H2,1-4H3.
What are the key properties of dimethyl 6-methyl-4-[(4-methylphenyl)sulfonylmethyl]-3,4-dihydro-1H-naphthalene-2,2-dicarboxylate?
dimethyl 6-methyl-4-[(4-methylphenyl)sulfonylmethyl]-3,4-dihydro-1H-naphthalene-2,2-dicarboxylate has a molecular weight of 430.52 g/mol, XLogP of 3.14, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 6-methyl-4-[(4-methylphenyl)sulfonylmethyl]-3,4-dihydro-1H-naphthalene-2,2-dicarboxylate is sourced from PubChem (CID 15423542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).