dimethyl 4-(benzenesulfonyl)-3-methyl-1H-naphthalene-2,2-dicarboxylate

C21H20O6S — CID 11200419

IUPACdimethyl 4-(benzenesulfonyl)-3-methyl-1H-naphthalene-2,2-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)Cc2ccccc2C(S(=O)(=O)c2ccccc2)=C1C
InChIInChI=1S/C21H20O6S/c1-14-18(28(24,25)16-10-5-4-6-11-16)17-12-8-7-9-15(17)13-21(14,19(22)26-2)20(23)27-3/h4-12H,13H2,1-3H3
InChIKeyRUFAPQAPMARHJT-UHFFFAOYSA-N
MW400.45 g/mol
LogP2.78
Rot. Bonds4

About dimethyl 4-(benzenesulfonyl)-3-methyl-1H-naphthalene-2,2-dicarboxylate

dimethyl 4-(benzenesulfonyl)-3-methyl-1H-naphthalene-2,2-dicarboxylate (PubChem CID 11200419) has the molecular formula C21H20O6S and a molecular weight of 400.45 g/mol. Its IUPAC name is dimethyl 4-(benzenesulfonyl)-3-methyl-1H-naphthalene-2,2-dicarboxylate.

Molecular Properties

Compound Namedimethyl 4-(benzenesulfonyl)-3-methyl-1H-naphthalene-2,2-dicarboxylate
PubChem CID11200419
Molecular FormulaC21H20O6S
Molecular Weight400.45 g/mol
Exact Mass400.10
IUPAC Namedimethyl 4-(benzenesulfonyl)-3-methyl-1H-naphthalene-2,2-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)Cc2ccccc2C(S(=O)(=O)c2ccccc2)=C1C
InChIInChI=1S/C21H20O6S/c1-14-18(28(24,25)16-10-5-4-6-11-16)17-12-8-7-9-15(17)13-21(14,19(22)26-2)20(23)27-3/h4-12H,13H2,1-3H3
InChIKeyRUFAPQAPMARHJT-UHFFFAOYSA-N
XLogP2.78
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.45
LogP ≤ 52.78
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-(benzenesulfonyl)-3-methyl-1H-naphthalene-2,2-dicarboxylate?
The IUPAC name of dimethyl 4-(benzenesulfonyl)-3-methyl-1H-naphthalene-2,2-dicarboxylate (CID 11200419) is dimethyl 4-(benzenesulfonyl)-3-methyl-1H-naphthalene-2,2-dicarboxylate.
What is the SMILES notation for dimethyl 4-(benzenesulfonyl)-3-methyl-1H-naphthalene-2,2-dicarboxylate?
The canonical SMILES for dimethyl 4-(benzenesulfonyl)-3-methyl-1H-naphthalene-2,2-dicarboxylate is COC(=O)C1(C(=O)OC)Cc2ccccc2C(S(=O)(=O)c2ccccc2)=C1C.
What is the InChIKey of dimethyl 4-(benzenesulfonyl)-3-methyl-1H-naphthalene-2,2-dicarboxylate?
The InChIKey is RUFAPQAPMARHJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20O6S/c1-14-18(28(24,25)16-10-5-4-6-11-16)17-12-8-7-9-15(17)13-21(14,19(22)26-2)20(23)27-3/h4-12H,13H2,1-3H3.
What are the key properties of dimethyl 4-(benzenesulfonyl)-3-methyl-1H-naphthalene-2,2-dicarboxylate?
dimethyl 4-(benzenesulfonyl)-3-methyl-1H-naphthalene-2,2-dicarboxylate has a molecular weight of 400.45 g/mol, XLogP of 2.78, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 4-(benzenesulfonyl)-3-methyl-1H-naphthalene-2,2-dicarboxylate is sourced from PubChem (CID 11200419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).