methyl 1-(benzenesulfonyl)cyclonon-3-ene-1-carboxylate

C17H22O4S — CID 71404997

IUPACmethyl 1-(benzenesulfonyl)cyclonon-3-ene-1-carboxylate
SMILESCOC(=O)C1(S(=O)(=O)c2ccccc2)CC=CCCCCC1
InChIInChI=1S/C17H22O4S/c1-21-16(18)17(13-9-4-2-3-5-10-14-17)22(19,20)15-11-7-6-8-12-15/h4,6-9,11-12H,2-3,5,10,13-14H2,1H3
InChIKeyUDQXBQAGWSSTSB-UHFFFAOYSA-N
MW322.43 g/mol
LogP3.28
Rot. Bonds3

About methyl 1-(benzenesulfonyl)cyclonon-3-ene-1-carboxylate

methyl 1-(benzenesulfonyl)cyclonon-3-ene-1-carboxylate (PubChem CID 71404997) has the molecular formula C17H22O4S and a molecular weight of 322.43 g/mol. Its IUPAC name is methyl 1-(benzenesulfonyl)cyclonon-3-ene-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-(benzenesulfonyl)cyclonon-3-ene-1-carboxylate
PubChem CID71404997
Molecular FormulaC17H22O4S
Molecular Weight322.43 g/mol
Exact Mass322.12
IUPAC Namemethyl 1-(benzenesulfonyl)cyclonon-3-ene-1-carboxylate
SMILESCOC(=O)C1(S(=O)(=O)c2ccccc2)CC=CCCCCC1
InChIInChI=1S/C17H22O4S/c1-21-16(18)17(13-9-4-2-3-5-10-14-17)22(19,20)15-11-7-6-8-12-15/h4,6-9,11-12H,2-3,5,10,13-14H2,1H3
InChIKeyUDQXBQAGWSSTSB-UHFFFAOYSA-N
XLogP3.28
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.43
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze methyl 1-(benzenesulfonyl)cyclonon-3-ene-1-carboxylate 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 methyl 1-(benzenesulfonyl)cyclonon-3-ene-1-carboxylate?
The IUPAC name of methyl 1-(benzenesulfonyl)cyclonon-3-ene-1-carboxylate (CID 71404997) is methyl 1-(benzenesulfonyl)cyclonon-3-ene-1-carboxylate.
What is the SMILES notation for methyl 1-(benzenesulfonyl)cyclonon-3-ene-1-carboxylate?
The canonical SMILES for methyl 1-(benzenesulfonyl)cyclonon-3-ene-1-carboxylate is COC(=O)C1(S(=O)(=O)c2ccccc2)CC=CCCCCC1.
What is the InChIKey of methyl 1-(benzenesulfonyl)cyclonon-3-ene-1-carboxylate?
The InChIKey is UDQXBQAGWSSTSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22O4S/c1-21-16(18)17(13-9-4-2-3-5-10-14-17)22(19,20)15-11-7-6-8-12-15/h4,6-9,11-12H,2-3,5,10,13-14H2,1H3.
What are the key properties of methyl 1-(benzenesulfonyl)cyclonon-3-ene-1-carboxylate?
methyl 1-(benzenesulfonyl)cyclonon-3-ene-1-carboxylate has a molecular weight of 322.43 g/mol, XLogP of 3.28, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(benzenesulfonyl)cyclonon-3-ene-1-carboxylate is sourced from PubChem (CID 71404997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).