7-methylsulfonyltrideca-1,7-dien-3,5,9,11-tetrayne

C14H10O2S — CID 71383625

IUPAC7-methylsulfonyltrideca-1,7-dien-3,5,9,11-tetrayne
SMILESC=CC#CC#CC(=CC#CC#CC)S(C)(=O)=O
InChIInChI=1S/C14H10O2S/c1-4-6-8-10-12-14(17(3,15)16)13-11-9-7-5-2/h4,13H,1H2,2-3H3
InChIKeyAPRSPTXDJUGEAU-UHFFFAOYSA-N
MW242.30 g/mol
LogP1.13
Rot. Bonds1

About 7-methylsulfonyltrideca-1,7-dien-3,5,9,11-tetrayne

7-methylsulfonyltrideca-1,7-dien-3,5,9,11-tetrayne (PubChem CID 71383625) has the molecular formula C14H10O2S and a molecular weight of 242.30 g/mol. Its IUPAC name is 7-methylsulfonyltrideca-1,7-dien-3,5,9,11-tetrayne.

Molecular Properties

Compound Name7-methylsulfonyltrideca-1,7-dien-3,5,9,11-tetrayne
PubChem CID71383625
Molecular FormulaC14H10O2S
Molecular Weight242.30 g/mol
Exact Mass242.04
IUPAC Name7-methylsulfonyltrideca-1,7-dien-3,5,9,11-tetrayne
SMILESC=CC#CC#CC(=CC#CC#CC)S(C)(=O)=O
InChIInChI=1S/C14H10O2S/c1-4-6-8-10-12-14(17(3,15)16)13-11-9-7-5-2/h4,13H,1H2,2-3H3
InChIKeyAPRSPTXDJUGEAU-UHFFFAOYSA-N
XLogP1.13
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.30
LogP ≤ 51.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-methylsulfonyltrideca-1,7-dien-3,5,9,11-tetrayne?
The IUPAC name of 7-methylsulfonyltrideca-1,7-dien-3,5,9,11-tetrayne (CID 71383625) is 7-methylsulfonyltrideca-1,7-dien-3,5,9,11-tetrayne.
What is the SMILES notation for 7-methylsulfonyltrideca-1,7-dien-3,5,9,11-tetrayne?
The canonical SMILES for 7-methylsulfonyltrideca-1,7-dien-3,5,9,11-tetrayne is C=CC#CC#CC(=CC#CC#CC)S(C)(=O)=O.
What is the InChIKey of 7-methylsulfonyltrideca-1,7-dien-3,5,9,11-tetrayne?
The InChIKey is APRSPTXDJUGEAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10O2S/c1-4-6-8-10-12-14(17(3,15)16)13-11-9-7-5-2/h4,13H,1H2,2-3H3.
What are the key properties of 7-methylsulfonyltrideca-1,7-dien-3,5,9,11-tetrayne?
7-methylsulfonyltrideca-1,7-dien-3,5,9,11-tetrayne has a molecular weight of 242.30 g/mol, XLogP of 1.13, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methylsulfonyltrideca-1,7-dien-3,5,9,11-tetrayne is sourced from PubChem (CID 71383625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).