dimethyl 3-(benzenesulfonyl)-4-(cyclopentylidenemethyl)-5-methylidenecyclohex-3-ene-1,1-dicarboxylate

C23H26O6S — CID 132523819

IUPACdimethyl 3-(benzenesulfonyl)-4-(cyclopentylidenemethyl)-5-methylidenecyclohex-3-ene-1,1-dicarboxylate
SMILESC=C1CC(C(=O)OC)(C(=O)OC)CC(S(=O)(=O)c2ccccc2)=C1C=C1CCCC1
InChIInChI=1S/C23H26O6S/c1-16-14-23(21(24)28-2,22(25)29-3)15-20(19(16)13-17-9-7-8-10-17)30(26,27)18-11-5-4-6-12-18/h4-6,11-13H,1,7-10,14-15H2,2-3H3
InChIKeyABAXMYMIROWREF-UHFFFAOYSA-N
MW430.52 g/mol
LogP3.90
Rot. Bonds5

About dimethyl 3-(benzenesulfonyl)-4-(cyclopentylidenemethyl)-5-methylidenecyclohex-3-ene-1,1-dicarboxylate

dimethyl 3-(benzenesulfonyl)-4-(cyclopentylidenemethyl)-5-methylidenecyclohex-3-ene-1,1-dicarboxylate (PubChem CID 132523819) has the molecular formula C23H26O6S and a molecular weight of 430.52 g/mol. Its IUPAC name is dimethyl 3-(benzenesulfonyl)-4-(cyclopentylidenemethyl)-5-methylidenecyclohex-3-ene-1,1-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-(benzenesulfonyl)-4-(cyclopentylidenemethyl)-5-methylidenecyclohex-3-ene-1,1-dicarboxylate
PubChem CID132523819
Molecular FormulaC23H26O6S
Molecular Weight430.52 g/mol
Exact Mass430.15
IUPAC Namedimethyl 3-(benzenesulfonyl)-4-(cyclopentylidenemethyl)-5-methylidenecyclohex-3-ene-1,1-dicarboxylate
SMILESC=C1CC(C(=O)OC)(C(=O)OC)CC(S(=O)(=O)c2ccccc2)=C1C=C1CCCC1
InChIInChI=1S/C23H26O6S/c1-16-14-23(21(24)28-2,22(25)29-3)15-20(19(16)13-17-9-7-8-10-17)30(26,27)18-11-5-4-6-12-18/h4-6,11-13H,1,7-10,14-15H2,2-3H3
InChIKeyABAXMYMIROWREF-UHFFFAOYSA-N
XLogP3.90
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 ≤ 53.90
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 3-(benzenesulfonyl)-4-(cyclopentylidenemethyl)-5-methylidenecyclohex-3-ene-1,1-dicarboxylate?
The IUPAC name of dimethyl 3-(benzenesulfonyl)-4-(cyclopentylidenemethyl)-5-methylidenecyclohex-3-ene-1,1-dicarboxylate (CID 132523819) is dimethyl 3-(benzenesulfonyl)-4-(cyclopentylidenemethyl)-5-methylidenecyclohex-3-ene-1,1-dicarboxylate.
What is the SMILES notation for dimethyl 3-(benzenesulfonyl)-4-(cyclopentylidenemethyl)-5-methylidenecyclohex-3-ene-1,1-dicarboxylate?
The canonical SMILES for dimethyl 3-(benzenesulfonyl)-4-(cyclopentylidenemethyl)-5-methylidenecyclohex-3-ene-1,1-dicarboxylate is C=C1CC(C(=O)OC)(C(=O)OC)CC(S(=O)(=O)c2ccccc2)=C1C=C1CCCC1.
What is the InChIKey of dimethyl 3-(benzenesulfonyl)-4-(cyclopentylidenemethyl)-5-methylidenecyclohex-3-ene-1,1-dicarboxylate?
The InChIKey is ABAXMYMIROWREF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26O6S/c1-16-14-23(21(24)28-2,22(25)29-3)15-20(19(16)13-17-9-7-8-10-17)30(26,27)18-11-5-4-6-12-18/h4-6,11-13H,1,7-10,14-15H2,2-3H3.
What are the key properties of dimethyl 3-(benzenesulfonyl)-4-(cyclopentylidenemethyl)-5-methylidenecyclohex-3-ene-1,1-dicarboxylate?
dimethyl 3-(benzenesulfonyl)-4-(cyclopentylidenemethyl)-5-methylidenecyclohex-3-ene-1,1-dicarboxylate has a molecular weight of 430.52 g/mol, XLogP of 3.90, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-(benzenesulfonyl)-4-(cyclopentylidenemethyl)-5-methylidenecyclohex-3-ene-1,1-dicarboxylate is sourced from PubChem (CID 132523819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).