5,9,13-trimethyl-2-sulfanyltetradeca-4,8,12-triene-1-sulfonyl fluoride

C17H29FO2S2 — CID 90900450

IUPAC5,9,13-trimethyl-2-sulfanyltetradeca-4,8,12-triene-1-sulfonyl fluoride
SMILESCC(C)=CCCC(C)=CCCC(C)=CCC(S)CS(=O)(=O)F
InChIInChI=1S/C17H29FO2S2/c1-14(2)7-5-8-15(3)9-6-10-16(4)11-12-17(21)13-22(18,19)20/h7,9,11,17,21H,5-6,8,10,12-13H2,1-4H3
InChIKeyDDPFVVYJETYOQJ-UHFFFAOYSA-N
MW348.55 g/mol
LogP5.39
Rot. Bonds10

About 5,9,13-trimethyl-2-sulfanyltetradeca-4,8,12-triene-1-sulfonyl fluoride

5,9,13-trimethyl-2-sulfanyltetradeca-4,8,12-triene-1-sulfonyl fluoride (PubChem CID 90900450) has the molecular formula C17H29FO2S2 and a molecular weight of 348.55 g/mol. Its IUPAC name is 5,9,13-trimethyl-2-sulfanyltetradeca-4,8,12-triene-1-sulfonyl fluoride.

Molecular Properties

Compound Name5,9,13-trimethyl-2-sulfanyltetradeca-4,8,12-triene-1-sulfonyl fluoride
PubChem CID90900450
Molecular FormulaC17H29FO2S2
Molecular Weight348.55 g/mol
Exact Mass348.16
IUPAC Name5,9,13-trimethyl-2-sulfanyltetradeca-4,8,12-triene-1-sulfonyl fluoride
SMILESCC(C)=CCCC(C)=CCCC(C)=CCC(S)CS(=O)(=O)F
InChIInChI=1S/C17H29FO2S2/c1-14(2)7-5-8-15(3)9-6-10-16(4)11-12-17(21)13-22(18,19)20/h7,9,11,17,21H,5-6,8,10,12-13H2,1-4H3
InChIKeyDDPFVVYJETYOQJ-UHFFFAOYSA-N
XLogP5.39
TPSA34.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.55
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5,9,13-trimethyl-2-sulfanyltetradeca-4,8,12-triene-1-sulfonyl fluoride?
The IUPAC name of 5,9,13-trimethyl-2-sulfanyltetradeca-4,8,12-triene-1-sulfonyl fluoride (CID 90900450) is 5,9,13-trimethyl-2-sulfanyltetradeca-4,8,12-triene-1-sulfonyl fluoride.
What is the SMILES notation for 5,9,13-trimethyl-2-sulfanyltetradeca-4,8,12-triene-1-sulfonyl fluoride?
The canonical SMILES for 5,9,13-trimethyl-2-sulfanyltetradeca-4,8,12-triene-1-sulfonyl fluoride is CC(C)=CCCC(C)=CCCC(C)=CCC(S)CS(=O)(=O)F.
What is the InChIKey of 5,9,13-trimethyl-2-sulfanyltetradeca-4,8,12-triene-1-sulfonyl fluoride?
The InChIKey is DDPFVVYJETYOQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29FO2S2/c1-14(2)7-5-8-15(3)9-6-10-16(4)11-12-17(21)13-22(18,19)20/h7,9,11,17,21H,5-6,8,10,12-13H2,1-4H3.
What are the key properties of 5,9,13-trimethyl-2-sulfanyltetradeca-4,8,12-triene-1-sulfonyl fluoride?
5,9,13-trimethyl-2-sulfanyltetradeca-4,8,12-triene-1-sulfonyl fluoride has a molecular weight of 348.55 g/mol, XLogP of 5.39, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,9,13-trimethyl-2-sulfanyltetradeca-4,8,12-triene-1-sulfonyl fluoride is sourced from PubChem (CID 90900450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).