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

C22H24O6S — CID 15423540

IUPACdimethyl 4-[(4-methylphenyl)sulfonylmethyl]-3,4-dihydro-1H-naphthalene-2,2-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)Cc2ccccc2C(CS(=O)(=O)c2ccc(C)cc2)C1
InChIInChI=1S/C22H24O6S/c1-15-8-10-18(11-9-15)29(25,26)14-17-13-22(20(23)27-2,21(24)28-3)12-16-6-4-5-7-19(16)17/h4-11,17H,12-14H2,1-3H3
InChIKeyFERDJTDDSDNOIV-UHFFFAOYSA-N
MW416.50 g/mol
LogP2.83
Rot. Bonds5

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

dimethyl 4-[(4-methylphenyl)sulfonylmethyl]-3,4-dihydro-1H-naphthalene-2,2-dicarboxylate (PubChem CID 15423540) has the molecular formula C22H24O6S and a molecular weight of 416.50 g/mol. Its IUPAC name is dimethyl 4-[(4-methylphenyl)sulfonylmethyl]-3,4-dihydro-1H-naphthalene-2,2-dicarboxylate.

Molecular Properties

Compound Namedimethyl 4-[(4-methylphenyl)sulfonylmethyl]-3,4-dihydro-1H-naphthalene-2,2-dicarboxylate
PubChem CID15423540
Molecular FormulaC22H24O6S
Molecular Weight416.50 g/mol
Exact Mass416.13
IUPAC Namedimethyl 4-[(4-methylphenyl)sulfonylmethyl]-3,4-dihydro-1H-naphthalene-2,2-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)Cc2ccccc2C(CS(=O)(=O)c2ccc(C)cc2)C1
InChIInChI=1S/C22H24O6S/c1-15-8-10-18(11-9-15)29(25,26)14-17-13-22(20(23)27-2,21(24)28-3)12-16-6-4-5-7-19(16)17/h4-11,17H,12-14H2,1-3H3
InChIKeyFERDJTDDSDNOIV-UHFFFAOYSA-N
XLogP2.83
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.50
LogP ≤ 52.83
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 4-[(4-methylphenyl)sulfonylmethyl]-3,4-dihydro-1H-naphthalene-2,2-dicarboxylate?
The IUPAC name of dimethyl 4-[(4-methylphenyl)sulfonylmethyl]-3,4-dihydro-1H-naphthalene-2,2-dicarboxylate (CID 15423540) is dimethyl 4-[(4-methylphenyl)sulfonylmethyl]-3,4-dihydro-1H-naphthalene-2,2-dicarboxylate.
What is the SMILES notation for dimethyl 4-[(4-methylphenyl)sulfonylmethyl]-3,4-dihydro-1H-naphthalene-2,2-dicarboxylate?
The canonical SMILES for dimethyl 4-[(4-methylphenyl)sulfonylmethyl]-3,4-dihydro-1H-naphthalene-2,2-dicarboxylate is COC(=O)C1(C(=O)OC)Cc2ccccc2C(CS(=O)(=O)c2ccc(C)cc2)C1.
What is the InChIKey of dimethyl 4-[(4-methylphenyl)sulfonylmethyl]-3,4-dihydro-1H-naphthalene-2,2-dicarboxylate?
The InChIKey is FERDJTDDSDNOIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24O6S/c1-15-8-10-18(11-9-15)29(25,26)14-17-13-22(20(23)27-2,21(24)28-3)12-16-6-4-5-7-19(16)17/h4-11,17H,12-14H2,1-3H3.
What are the key properties of dimethyl 4-[(4-methylphenyl)sulfonylmethyl]-3,4-dihydro-1H-naphthalene-2,2-dicarboxylate?
dimethyl 4-[(4-methylphenyl)sulfonylmethyl]-3,4-dihydro-1H-naphthalene-2,2-dicarboxylate has a molecular weight of 416.50 g/mol, XLogP of 2.83, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 4-[(4-methylphenyl)sulfonylmethyl]-3,4-dihydro-1H-naphthalene-2,2-dicarboxylate is sourced from PubChem (CID 15423540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).