2-hept-1-en-4-ylsulfonyl-5-methoxycyclohexa-1,3-diene

C14H22O3S — CID 130421342

IUPAC2-hept-1-en-4-ylsulfonyl-5-methoxycyclohexa-1,3-diene
SMILESC=CCC(CCC)S(=O)(=O)C1=CCC(OC)C=C1
InChIInChI=1S/C14H22O3S/c1-4-6-13(7-5-2)18(15,16)14-10-8-12(17-3)9-11-14/h4,8,10-13H,1,5-7,9H2,2-3H3
InChIKeyASRUJFVRHXTDFI-UHFFFAOYSA-N
MW270.39 g/mol
LogP3.00
Rot. Bonds7

About 2-hept-1-en-4-ylsulfonyl-5-methoxycyclohexa-1,3-diene

2-hept-1-en-4-ylsulfonyl-5-methoxycyclohexa-1,3-diene (PubChem CID 130421342) has the molecular formula C14H22O3S and a molecular weight of 270.39 g/mol. Its IUPAC name is 2-hept-1-en-4-ylsulfonyl-5-methoxycyclohexa-1,3-diene.

Molecular Properties

Compound Name2-hept-1-en-4-ylsulfonyl-5-methoxycyclohexa-1,3-diene
PubChem CID130421342
Molecular FormulaC14H22O3S
Molecular Weight270.39 g/mol
Exact Mass270.13
IUPAC Name2-hept-1-en-4-ylsulfonyl-5-methoxycyclohexa-1,3-diene
SMILESC=CCC(CCC)S(=O)(=O)C1=CCC(OC)C=C1
InChIInChI=1S/C14H22O3S/c1-4-6-13(7-5-2)18(15,16)14-10-8-12(17-3)9-11-14/h4,8,10-13H,1,5-7,9H2,2-3H3
InChIKeyASRUJFVRHXTDFI-UHFFFAOYSA-N
XLogP3.00
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.39
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-hept-1-en-4-ylsulfonyl-5-methoxycyclohexa-1,3-diene 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 2-hept-1-en-4-ylsulfonyl-5-methoxycyclohexa-1,3-diene?
The IUPAC name of 2-hept-1-en-4-ylsulfonyl-5-methoxycyclohexa-1,3-diene (CID 130421342) is 2-hept-1-en-4-ylsulfonyl-5-methoxycyclohexa-1,3-diene.
What is the SMILES notation for 2-hept-1-en-4-ylsulfonyl-5-methoxycyclohexa-1,3-diene?
The canonical SMILES for 2-hept-1-en-4-ylsulfonyl-5-methoxycyclohexa-1,3-diene is C=CCC(CCC)S(=O)(=O)C1=CCC(OC)C=C1.
What is the InChIKey of 2-hept-1-en-4-ylsulfonyl-5-methoxycyclohexa-1,3-diene?
The InChIKey is ASRUJFVRHXTDFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O3S/c1-4-6-13(7-5-2)18(15,16)14-10-8-12(17-3)9-11-14/h4,8,10-13H,1,5-7,9H2,2-3H3.
What are the key properties of 2-hept-1-en-4-ylsulfonyl-5-methoxycyclohexa-1,3-diene?
2-hept-1-en-4-ylsulfonyl-5-methoxycyclohexa-1,3-diene has a molecular weight of 270.39 g/mol, XLogP of 3.00, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hept-1-en-4-ylsulfonyl-5-methoxycyclohexa-1,3-diene is sourced from PubChem (CID 130421342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).