dimethyl 6-(benzenesulfonyl)-4-cyano-3,3a,4,5-tetrahydro-1H-pentalene-2,2-dicarboxylate

C19H19NO6S — CID 500369

IUPACdimethyl 6-(benzenesulfonyl)-4-cyano-3,3a,4,5-tetrahydro-1H-pentalene-2,2-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)CC2=C(S(=O)(=O)c3ccccc3)CC(C#N)C2C1
InChIInChI=1S/C19H19NO6S/c1-25-17(21)19(18(22)26-2)9-14-12(11-20)8-16(15(14)10-19)27(23,24)13-6-4-3-5-7-13/h3-7,12,14H,8-10H2,1-2H3
InChIKeyRLFSSQDBNXBGCU-UHFFFAOYSA-N
MW389.43 g/mol
LogP2.00
Rot. Bonds4

About dimethyl 6-(benzenesulfonyl)-4-cyano-3,3a,4,5-tetrahydro-1H-pentalene-2,2-dicarboxylate

dimethyl 6-(benzenesulfonyl)-4-cyano-3,3a,4,5-tetrahydro-1H-pentalene-2,2-dicarboxylate (PubChem CID 500369) has the molecular formula C19H19NO6S and a molecular weight of 389.43 g/mol. Its IUPAC name is dimethyl 6-(benzenesulfonyl)-4-cyano-3,3a,4,5-tetrahydro-1H-pentalene-2,2-dicarboxylate.

Molecular Properties

Compound Namedimethyl 6-(benzenesulfonyl)-4-cyano-3,3a,4,5-tetrahydro-1H-pentalene-2,2-dicarboxylate
PubChem CID500369
Molecular FormulaC19H19NO6S
Molecular Weight389.43 g/mol
Exact Mass389.09
IUPAC Namedimethyl 6-(benzenesulfonyl)-4-cyano-3,3a,4,5-tetrahydro-1H-pentalene-2,2-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)CC2=C(S(=O)(=O)c3ccccc3)CC(C#N)C2C1
InChIInChI=1S/C19H19NO6S/c1-25-17(21)19(18(22)26-2)9-14-12(11-20)8-16(15(14)10-19)27(23,24)13-6-4-3-5-7-13/h3-7,12,14H,8-10H2,1-2H3
InChIKeyRLFSSQDBNXBGCU-UHFFFAOYSA-N
XLogP2.00
TPSA110.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.43
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze dimethyl 6-(benzenesulfonyl)-4-cyano-3,3a,4,5-tetrahydro-1H-pentalene-2,2-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of dimethyl 6-(benzenesulfonyl)-4-cyano-3,3a,4,5-tetrahydro-1H-pentalene-2,2-dicarboxylate?
The IUPAC name of dimethyl 6-(benzenesulfonyl)-4-cyano-3,3a,4,5-tetrahydro-1H-pentalene-2,2-dicarboxylate (CID 500369) is dimethyl 6-(benzenesulfonyl)-4-cyano-3,3a,4,5-tetrahydro-1H-pentalene-2,2-dicarboxylate.
What is the SMILES notation for dimethyl 6-(benzenesulfonyl)-4-cyano-3,3a,4,5-tetrahydro-1H-pentalene-2,2-dicarboxylate?
The canonical SMILES for dimethyl 6-(benzenesulfonyl)-4-cyano-3,3a,4,5-tetrahydro-1H-pentalene-2,2-dicarboxylate is COC(=O)C1(C(=O)OC)CC2=C(S(=O)(=O)c3ccccc3)CC(C#N)C2C1.
What is the InChIKey of dimethyl 6-(benzenesulfonyl)-4-cyano-3,3a,4,5-tetrahydro-1H-pentalene-2,2-dicarboxylate?
The InChIKey is RLFSSQDBNXBGCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO6S/c1-25-17(21)19(18(22)26-2)9-14-12(11-20)8-16(15(14)10-19)27(23,24)13-6-4-3-5-7-13/h3-7,12,14H,8-10H2,1-2H3.
What are the key properties of dimethyl 6-(benzenesulfonyl)-4-cyano-3,3a,4,5-tetrahydro-1H-pentalene-2,2-dicarboxylate?
dimethyl 6-(benzenesulfonyl)-4-cyano-3,3a,4,5-tetrahydro-1H-pentalene-2,2-dicarboxylate has a molecular weight of 389.43 g/mol, XLogP of 2.00, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 6-(benzenesulfonyl)-4-cyano-3,3a,4,5-tetrahydro-1H-pentalene-2,2-dicarboxylate is sourced from PubChem (CID 500369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).