(3E,5Z)-3-[(3E)-hexa-1,3,5-trien-3-yl]sulfonylocta-1,3,5,7-tetraene

C14H16O2S — CID 138646292

IUPAC(3E,5Z)-3-[(3E)-hexa-1,3,5-trien-3-yl]sulfonylocta-1,3,5,7-tetraene
SMILESC=C/C=C\C=C(/C=C)S(=O)(=O)/C(C=C)=C/C=C
InChIInChI=1S/C14H16O2S/c1-5-9-10-12-14(8-4)17(15,16)13(7-3)11-6-2/h5-12H,1-4H2/b10-9-,13-11+,14-12+
InChIKeyQWSVQGHOEKKDMZ-ACHNQTNHSA-N
MW248.35 g/mol
LogP3.47
Rot. Bonds7

About (3E,5Z)-3-[(3E)-hexa-1,3,5-trien-3-yl]sulfonylocta-1,3,5,7-tetraene

(3E,5Z)-3-[(3E)-hexa-1,3,5-trien-3-yl]sulfonylocta-1,3,5,7-tetraene (PubChem CID 138646292) has the molecular formula C14H16O2S and a molecular weight of 248.35 g/mol. Its IUPAC name is (3E,5Z)-3-[(3E)-hexa-1,3,5-trien-3-yl]sulfonylocta-1,3,5,7-tetraene.

Molecular Properties

Compound Name(3E,5Z)-3-[(3E)-hexa-1,3,5-trien-3-yl]sulfonylocta-1,3,5,7-tetraene
PubChem CID138646292
Molecular FormulaC14H16O2S
Molecular Weight248.35 g/mol
Exact Mass248.09
IUPAC Name(3E,5Z)-3-[(3E)-hexa-1,3,5-trien-3-yl]sulfonylocta-1,3,5,7-tetraene
SMILESC=C/C=C\C=C(/C=C)S(=O)(=O)/C(C=C)=C/C=C
InChIInChI=1S/C14H16O2S/c1-5-9-10-12-14(8-4)17(15,16)13(7-3)11-6-2/h5-12H,1-4H2/b10-9-,13-11+,14-12+
InChIKeyQWSVQGHOEKKDMZ-ACHNQTNHSA-N
XLogP3.47
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.35
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3E,5Z)-4-[(3E)-hexa-1,3,5-trien-3-yl]sulfonylocta-1,3,5,7-tetraene
CID 146621151
(3E)-hexa-1,3,5-triene-3-sulfonamide
CID 143985215
[(3E,5Z)-octa-1,3,5,7-tetraen-3-yl]sulfonylbenzene
CID 134299911
(3E,5Z)-4-[(2E,4Z)-hepta-2,4,6-trien-3-yl]sulfonylhepta-1,3,5-triene
CID 134243944
(3E,5Z)-N-[(2E,4Z)-hepta-2,4,6-trien-3-yl]octa-1,3,5,7-tetraene-4-sulfonamide
CID 139472808
(3E,5Z)-hepta-1,3,5-triene-3-sulfonic acid
CID 142823719
(2E,4Z)-2-ethenylhepta-2,4,6-trienoic acid
CID 129259251
ethane;methyl (3E,5Z)-octa-1,3,5,7-tetraene-4-sulfonate
CID 145077139
(3E,5Z)-3-ethenylocta-3,5,7-trien-2-one
CID 129142506
N-fluoro-N-[(3E)-hexa-1,3,5-trien-3-yl]sulfonylbenzenesulfonamide
CID 145127504
1,1-diisocyanohexa-1,3,5-triene
CID 58922088
ethane;1-[(3E)-hexa-1,3,5-trien-3-yl]sulfonyl-3-methylpiperidine
CID 143725209

Frequently Asked Questions

What is the IUPAC name of (3E,5Z)-3-[(3E)-hexa-1,3,5-trien-3-yl]sulfonylocta-1,3,5,7-tetraene?
The IUPAC name of (3E,5Z)-3-[(3E)-hexa-1,3,5-trien-3-yl]sulfonylocta-1,3,5,7-tetraene (CID 138646292) is (3E,5Z)-3-[(3E)-hexa-1,3,5-trien-3-yl]sulfonylocta-1,3,5,7-tetraene.
What is the SMILES notation for (3E,5Z)-3-[(3E)-hexa-1,3,5-trien-3-yl]sulfonylocta-1,3,5,7-tetraene?
The canonical SMILES for (3E,5Z)-3-[(3E)-hexa-1,3,5-trien-3-yl]sulfonylocta-1,3,5,7-tetraene is C=C/C=C\C=C(/C=C)S(=O)(=O)/C(C=C)=C/C=C.
What is the InChIKey of (3E,5Z)-3-[(3E)-hexa-1,3,5-trien-3-yl]sulfonylocta-1,3,5,7-tetraene?
The InChIKey is QWSVQGHOEKKDMZ-ACHNQTNHSA-N. The full InChI is InChI=1S/C14H16O2S/c1-5-9-10-12-14(8-4)17(15,16)13(7-3)11-6-2/h5-12H,1-4H2/b10-9-,13-11+,14-12+.
What are the key properties of (3E,5Z)-3-[(3E)-hexa-1,3,5-trien-3-yl]sulfonylocta-1,3,5,7-tetraene?
(3E,5Z)-3-[(3E)-hexa-1,3,5-trien-3-yl]sulfonylocta-1,3,5,7-tetraene has a molecular weight of 248.35 g/mol, XLogP of 3.47, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5Z)-3-[(3E)-hexa-1,3,5-trien-3-yl]sulfonylocta-1,3,5,7-tetraene is sourced from PubChem (CID 138646292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).