ethane;methyl (3E,5Z)-octa-1,3,5,7-tetraene-4-sulfonate

C11H18O3S — CID 145077139

IUPACethane;methyl (3E,5Z)-octa-1,3,5,7-tetraene-4-sulfonate
SMILESC=C/C=C\C(=C/C=C)S(=O)(=O)OC.CC
InChIInChI=1S/C9H12O3S.C2H6/c1-4-6-8-9(7-5-2)13(10,11)12-3;1-2/h4-8H,1-2H2,3H3;1-2H3/b8-6-,9-7+;
InChIKeyNCXFWEKTCGOLEO-JYWQNNPFSA-N
MW230.33 g/mol
LogP2.80
Rot. Bonds5

About ethane;methyl (3E,5Z)-octa-1,3,5,7-tetraene-4-sulfonate

ethane;methyl (3E,5Z)-octa-1,3,5,7-tetraene-4-sulfonate (PubChem CID 145077139) has the molecular formula C11H18O3S and a molecular weight of 230.33 g/mol. Its IUPAC name is ethane;methyl (3E,5Z)-octa-1,3,5,7-tetraene-4-sulfonate.

Molecular Properties

Compound Nameethane;methyl (3E,5Z)-octa-1,3,5,7-tetraene-4-sulfonate
PubChem CID145077139
Molecular FormulaC11H18O3S
Molecular Weight230.33 g/mol
Exact Mass230.10
IUPAC Nameethane;methyl (3E,5Z)-octa-1,3,5,7-tetraene-4-sulfonate
SMILESC=C/C=C\C(=C/C=C)S(=O)(=O)OC.CC
InChIInChI=1S/C9H12O3S.C2H6/c1-4-6-8-9(7-5-2)13(10,11)12-3;1-2/h4-8H,1-2H2,3H3;1-2H3/b8-6-,9-7+;
InChIKeyNCXFWEKTCGOLEO-JYWQNNPFSA-N
XLogP2.80
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.33
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', '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,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)-3-[(3E)-hexa-1,3,5-trien-3-yl]sulfonylocta-1,3,5,7-tetraene
CID 138646292
(3E,4Z)-2-amino-3-prop-2-enylidenehepta-4,6-dienal;ethane;methoxymethane
CID 144949441
methylsulfonyl (2Z)-penta-2,4-dienoate
CID 89441822
(3Z,5Z)-4-[(E)-prop-1-enyl]octa-1,3,5,7-tetraene
CID 143274377
5-ethylsulfonylnona-1,3,5-triene
CID 91528996
ethane;N-[(3Z)-hexa-1,3,5-trien-2-yl]methanesulfonamide
CID 143436219
dimethyl ethene-1,1-disulfonate
CID 86049791
(3Z,5Z)-5,6-dimethoxyhepta-1,3,5-triene
CID 89381368
ethane;(2Z)-penta-2,4-dienamide
CID 143902044

Frequently Asked Questions

What is the IUPAC name of ethane;methyl (3E,5Z)-octa-1,3,5,7-tetraene-4-sulfonate?
The IUPAC name of ethane;methyl (3E,5Z)-octa-1,3,5,7-tetraene-4-sulfonate (CID 145077139) is ethane;methyl (3E,5Z)-octa-1,3,5,7-tetraene-4-sulfonate.
What is the SMILES notation for ethane;methyl (3E,5Z)-octa-1,3,5,7-tetraene-4-sulfonate?
The canonical SMILES for ethane;methyl (3E,5Z)-octa-1,3,5,7-tetraene-4-sulfonate is C=C/C=C\C(=C/C=C)S(=O)(=O)OC.CC.
What is the InChIKey of ethane;methyl (3E,5Z)-octa-1,3,5,7-tetraene-4-sulfonate?
The InChIKey is NCXFWEKTCGOLEO-JYWQNNPFSA-N. The full InChI is InChI=1S/C9H12O3S.C2H6/c1-4-6-8-9(7-5-2)13(10,11)12-3;1-2/h4-8H,1-2H2,3H3;1-2H3/b8-6-,9-7+;.
What are the key properties of ethane;methyl (3E,5Z)-octa-1,3,5,7-tetraene-4-sulfonate?
ethane;methyl (3E,5Z)-octa-1,3,5,7-tetraene-4-sulfonate has a molecular weight of 230.33 g/mol, XLogP of 2.80, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl (3E,5Z)-octa-1,3,5,7-tetraene-4-sulfonate is sourced from PubChem (CID 145077139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).