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

C27H34O6S — CID 10983758

IUPACdipropan-2-yl 6-methyl-4-[(4-methylphenyl)sulfonylmethyl]-3,4-dihydro-1H-naphthalene-2,2-dicarboxylate
SMILESCc1ccc(S(=O)(=O)CC2CC(C(=O)OC(C)C)(C(=O)OC(C)C)Cc3ccc(C)cc32)cc1
InChIInChI=1S/C27H34O6S/c1-17(2)32-25(28)27(26(29)33-18(3)4)14-21-10-7-20(6)13-24(21)22(15-27)16-34(30,31)23-11-8-19(5)9-12-23/h7-13,17-18,22H,14-16H2,1-6H3
InChIKeyWXGQFEKZRIIBJS-UHFFFAOYSA-N
MW486.63 g/mol
LogP4.70
Rot. Bonds7

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

dipropan-2-yl 6-methyl-4-[(4-methylphenyl)sulfonylmethyl]-3,4-dihydro-1H-naphthalene-2,2-dicarboxylate (PubChem CID 10983758) has the molecular formula C27H34O6S and a molecular weight of 486.63 g/mol. Its IUPAC name is dipropan-2-yl 6-methyl-4-[(4-methylphenyl)sulfonylmethyl]-3,4-dihydro-1H-naphthalene-2,2-dicarboxylate.

Molecular Properties

Compound Namedipropan-2-yl 6-methyl-4-[(4-methylphenyl)sulfonylmethyl]-3,4-dihydro-1H-naphthalene-2,2-dicarboxylate
PubChem CID10983758
Molecular FormulaC27H34O6S
Molecular Weight486.63 g/mol
Exact Mass486.21
IUPAC Namedipropan-2-yl 6-methyl-4-[(4-methylphenyl)sulfonylmethyl]-3,4-dihydro-1H-naphthalene-2,2-dicarboxylate
SMILESCc1ccc(S(=O)(=O)CC2CC(C(=O)OC(C)C)(C(=O)OC(C)C)Cc3ccc(C)cc32)cc1
InChIInChI=1S/C27H34O6S/c1-17(2)32-25(28)27(26(29)33-18(3)4)14-21-10-7-20(6)13-24(21)22(15-27)16-34(30,31)23-11-8-19(5)9-12-23/h7-13,17-18,22H,14-16H2,1-6H3
InChIKeyWXGQFEKZRIIBJS-UHFFFAOYSA-N
XLogP4.70
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.63
LogP ≤ 54.70
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 dipropan-2-yl 6-methyl-4-[(4-methylphenyl)sulfonylmethyl]-3,4-dihydro-1H-naphthalene-2,2-dicarboxylate?
The IUPAC name of dipropan-2-yl 6-methyl-4-[(4-methylphenyl)sulfonylmethyl]-3,4-dihydro-1H-naphthalene-2,2-dicarboxylate (CID 10983758) is dipropan-2-yl 6-methyl-4-[(4-methylphenyl)sulfonylmethyl]-3,4-dihydro-1H-naphthalene-2,2-dicarboxylate.
What is the SMILES notation for dipropan-2-yl 6-methyl-4-[(4-methylphenyl)sulfonylmethyl]-3,4-dihydro-1H-naphthalene-2,2-dicarboxylate?
The canonical SMILES for dipropan-2-yl 6-methyl-4-[(4-methylphenyl)sulfonylmethyl]-3,4-dihydro-1H-naphthalene-2,2-dicarboxylate is Cc1ccc(S(=O)(=O)CC2CC(C(=O)OC(C)C)(C(=O)OC(C)C)Cc3ccc(C)cc32)cc1.
What is the InChIKey of dipropan-2-yl 6-methyl-4-[(4-methylphenyl)sulfonylmethyl]-3,4-dihydro-1H-naphthalene-2,2-dicarboxylate?
The InChIKey is WXGQFEKZRIIBJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34O6S/c1-17(2)32-25(28)27(26(29)33-18(3)4)14-21-10-7-20(6)13-24(21)22(15-27)16-34(30,31)23-11-8-19(5)9-12-23/h7-13,17-18,22H,14-16H2,1-6H3.
What are the key properties of dipropan-2-yl 6-methyl-4-[(4-methylphenyl)sulfonylmethyl]-3,4-dihydro-1H-naphthalene-2,2-dicarboxylate?
dipropan-2-yl 6-methyl-4-[(4-methylphenyl)sulfonylmethyl]-3,4-dihydro-1H-naphthalene-2,2-dicarboxylate has a molecular weight of 486.63 g/mol, XLogP of 4.70, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dipropan-2-yl 6-methyl-4-[(4-methylphenyl)sulfonylmethyl]-3,4-dihydro-1H-naphthalene-2,2-dicarboxylate is sourced from PubChem (CID 10983758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).